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

• ChemBase编号: 344380
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(CN(C(=O)c2ccc(n3cnnc3)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)19-12-24(10-9-20(27)26(19)11-16-3-4-16)21(28)17-5-7-18(8-6-17)25-13-22-23-14-25/h5-8,13-16,19H,3-4,9-12H2,1-2H3
• InChIKey: QPERKRGBIKWEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3423426
• LogD (pH = 7.4): 1.3424774
• Log P: 1.3424792
• 摩尔折射率: 118.8814 cm^3
• 极化性: 41.219067 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.11
• LOG S: -2.93
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5