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

• ChemBase编号: 379245
• 分子式: C22H25ClN6O3
• 平均质量: 456.9253
• 单一同位素质量: 456.16766637
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H25ClN6O3/c1-31-17-7-6-15(20(23)21(17)32-2)14-28-10-8-18-26-27-19(29(18)12-11-28)13-25-22(30)16-5-3-4-9-24-16/h3-7,9H,8,10-14H2,1-2H3,(H,25,30)
• InChIKey: RPRRUIMYSFROGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9687964
• LogD (pH = 7.4): 0.7477495
• Log P: 1.2513603
• 摩尔折射率: 122.4554 cm^3
• 极化性: 46.066578 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.72
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5