N-(1H-imidazol-2-ylmethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 400371
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: C1(C(=O)NCc2ncc[nH]2)(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C14H22N4O/c19-13(17-11-12-15-7-8-16-12)14(5-1-2-6-14)18-9-3-4-10-18/h7-8H,1-6,9-11H2,(H,15,16)(H,17,19)
• InChIKey: POJDHSFDMSHFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.51925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7397468
• LogD (pH = 7.4): -0.5770661
• Log P: 0.75270224
• 摩尔折射率: 73.68 cm^3
• 极化性: 28.67773 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.04
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4