4-cyclopentyl-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 399044
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CC(=O)N(CC2)C2CCCC2)cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H23N7O2/c1-23-21-17(20-22-23)13-6-8-14(9-7-13)19-18(27)24-10-11-25(16(26)12-24)15-4-2-3-5-15/h6-9,15H,2-5,10-12H2,1H3,(H,19,27)
• InChIKey: OYBYBWGWQYXJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.680078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0251744
• LogD (pH = 7.4): 2.0251722
• Log P: 2.0251746
• 摩尔折射率: 124.1137 cm^3
• 极化性: 37.957954 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.71
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3