N-(1-{7-[(2,4-dimethoxyphenyl)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: 374804
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)OC)OC)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C25H32N6O3/c1-17(2)23(27-25(32)20-7-5-6-11-26-20)24-29-28-22-10-12-30(13-14-31(22)24)16-18-8-9-19(33-3)15-21(18)34-4/h5-9,11,15,17,23H,10,12-14,16H2,1-4H3,(H,27,32)
• InChIKey: ABXZARFSFOQWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)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-(2,4-dimethoxybenzyl)-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: 12.141732
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.20564532
• LogD (pH = 7.4): 1.8010426
• Log P: 2.103575
• 摩尔折射率: 131.1401 cm^3
• 极化性: 49.64715 Å^3
• 极化表面积: 94.4 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: 1
• Log P: 2.12
• LOG S: -3.95
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5