N-(1-{7-[(4-ethylphenyl)methyl]-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: 375537
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C25H32N6O/c1-4-19-8-10-20(11-9-19)17-30-14-12-22-28-29-24(31(22)16-15-30)23(18(2)3)27-25(32)21-7-5-6-13-26-21/h5-11,13,18,23H,4,12,14-17H2,1-3H3,(H,27,32)
• InChIKey: KIJDPPWAZCKQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-ethylphenyl)methyl]-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-[(4-ethylphenyl)methyl]-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-(4-ethylbenzyl)-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: 12.403218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9077878
• LogD (pH = 7.4): 2.672353
• Log P: 3.3769076
• 摩尔折射率: 127.8559 cm^3
• 极化性: 48.20498 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: 3.14
• LOG S: -5.09
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5