6-methyl-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine-3-carboxamide

• ChemBase编号: 465055
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1c(C(=O)N)ccc(n1)C)CC2
• Canonical SMILES: Cc1ccc(c(n1)N1CCc2n(CC1)c(nn2)CCc1ccccc1)C(=O)N
• InChI: InChI=1S/C21H24N6O/c1-15-7-9-17(20(22)28)21(23-15)26-12-11-19-25-24-18(27(19)14-13-26)10-8-16-5-3-2-4-6-16/h2-7,9H,8,10-14H2,1H3,(H2,22,28)
• InChIKey: AJTFJJIHFURKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine-3-carboxamide
• 别名: 6-methyl-2-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.049803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3129364
• LogD (pH = 7.4): 1.8364897
• Log P: 1.8499402
• 摩尔折射率: 110.8144 cm^3
• 极化性: 40.304253 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.27
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5