N-(1-{7-[(2-chloro-4,5-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: 406595
• 分子式: C25H31ClN6O3
• 平均质量: 499.00504
• 单一同位素质量: 498.21461656
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(C(C)C)NC(=O)c2ccccn2)c(cc1OC)Cl
• InChI: InChI=1S/C25H31ClN6O3/c1-16(2)23(28-25(33)19-7-5-6-9-27-19)24-30-29-22-8-10-31(11-12-32(22)24)15-17-13-20(34-3)21(35-4)14-18(17)26/h5-7,9,13-14,16,23H,8,10-12,15H2,1-4H3,(H,28,33)
• InChIKey: IPYICOAOBLWLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-chloro-4,5-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-chloro-4,5-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-chloro-4,5-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: 11.891441
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.52095467
• LogD (pH = 7.4): 2.2280002
• Log P: 2.7076197
• 摩尔折射率: 135.9449 cm^3
• 极化性: 51.542652 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: 2.56
• LOG S: -4.55
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5