N-(1-{7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide

• ChemBase编号: 391828
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COc1cc(/C=C/CN2CCc3n(CC2)c(nn3)C(C(C)C)NC(=O)c2ccccn2)ccc1O
• InChI: InChI=1S/C26H32N6O3/c1-18(2)24(28-26(34)20-8-4-5-12-27-20)25-30-29-23-11-14-31(15-16-32(23)25)13-6-7-19-9-10-21(33)22(17-19)35-3/h4-10,12,17-18,24,33H,11,13-16H2,1-3H3,(H,28,34)/b7-6+
• InChIKey: YTLQFPPMLHTMAE-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
• IUPAC传统名: N-(1-{7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
• 别名: N-(1-{7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.991436
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.76312745
• LogD (pH = 7.4): 2.309855
• Log P: 2.5675967
• 摩尔折射率: 136.9764 cm^3
• 极化性: 51.247444 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.91
• LOG S: -4.99
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6