1-(cyclopentylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 445504
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(CC3CCCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1CC1CCCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H24N6O/c25-18(17-9-4-10-23(17)12-14-5-1-2-6-14)20-15-7-3-8-16(11-15)24-13-19-21-22-24/h3,7-8,11,13-14,17H,1-2,4-6,9-10,12H2,(H,20,25)
• InChIKey: WQMYOHLILUPGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(cyclopentylmethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclopentylmethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.143497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6256939
• LogD (pH = 7.4): 1.0672156
• Log P: 2.4273474
• 摩尔折射率: 99.7152 cm^3
• 极化性: 37.181217 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5