N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 690532
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c2c(CNC(=O)C3(N4CCCC4)CCCC3)cccn2)cncc1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H25N5O/c25-18(19(7-1-2-8-19)24-11-3-4-12-24)22-14-16-6-5-9-21-17(16)23-13-10-20-15-23/h5-6,9-10,13,15H,1-4,7-8,11-12,14H2,(H,22,25)
• InChIKey: YIVWHGJLCWIDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-1-(1-pyrrolidinyl)cyclopentanecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.62
• LOG S: -2.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 107.5032 cm^3
• 极化性: 37.377373 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.13642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6894686
• LogD (pH = 7.4): 0.341204
• Log P: 1.9379554