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

• ChemBase编号: 662439
• 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)c2cc(n3cnnc3)ncc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C20H26N6O2/c1-14(2)17-11-24(8-6-19(27)26(17)10-15-3-4-15)20(28)16-5-7-21-18(9-16)25-12-22-23-13-25/h5,7,9,12-15,17H,3-4,6,8,10-11H2,1-2H3
• InChIKey: NDTAUCRFSIHGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-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): 0.71895295
• LogD (pH = 7.4): 0.7192604
• Log P: 0.7192643
• 摩尔折射率: 117.038 cm^3
• 极化性: 39.687115 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: -0.15
• LOG S: -3.17
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5