4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 469215
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(CN(C(=O)c2nc(n3cnnc3)ccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cccc(n1)n1cnnc1)C
• InChI: InChI=1S/C20H26N6O2/c1-14(2)17-11-24(9-8-19(27)26(17)10-15-6-7-15)20(28)16-4-3-5-18(23-16)25-12-21-22-13-25/h3-5,12-15,17H,6-11H2,1-2H3
• InChIKey: ALLZSFQSHJALRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1050123
• LogD (pH = 7.4): 1.1051134
• Log P: 1.1051147
• 摩尔折射率: 116.666 cm^3
• 极化性: 39.69209 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.5
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5