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

• ChemBase编号: 661532
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1c(OC)cccc1)C(NC(=O)c1cnccc1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCn2c(CC1)nnc2C(NC(=O)c1cccnc1)C
• InChI: InChI=1S/C24H28N6O2/c1-18(26-24(31)20-8-5-12-25-17-20)23-28-27-22-11-14-29(15-16-30(22)23)13-6-9-19-7-3-4-10-21(19)32-2/h3-10,12,17-18H,11,13-16H2,1-2H3,(H,26,31)/b9-6+
• InChIKey: ZFNLVUWQZQERTH-RMKNXTFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08202487
• LogD (pH = 7.4): 1.3960307
• Log P: 1.5978165
• 摩尔折射率: 126.3719 cm^3
• 极化性: 46.949978 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.58
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6