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

• ChemBase编号: 331894
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1ccccc1)/C)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C26H32N6O/c1-19(2)24(28-26(33)22-11-7-8-13-27-22)25-30-29-23-12-14-31(15-16-32(23)25)18-20(3)17-21-9-5-4-6-10-21/h4-11,13,17,19,24H,12,14-16,18H2,1-3H3,(H,28,33)/b20-17+
• InChIKey: QXAMPUZGJJTYOK-LVZFUZTISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0280349
• LogD (pH = 7.4): 2.750814
• Log P: 3.2721946
• 摩尔折射率: 132.8143 cm^3
• 极化性: 49.96198 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6