N-(1-{7-[(4-methoxyphenyl)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: 347294
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OC)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C24H30N6O2/c1-17(2)22(26-24(31)20-6-4-5-12-25-20)23-28-27-21-11-13-29(14-15-30(21)23)16-18-7-9-19(32-3)10-8-18/h4-10,12,17,22H,11,13-16H2,1-3H3,(H,26,31)
• InChIKey: XKKFLCRQWFCMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 12.332108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17010508
• LogD (pH = 7.4): 1.5897055
• Log P: 2.2612464
• 摩尔折射率: 124.6769 cm^3
• 极化性: 47.120213 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: 2.03
• LOG S: -4.03
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5