N-cyclopentyl-2-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)propanamide

• ChemBase编号: 707521
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C1(CC1)(Cn1cncc1)CNC(C(=O)NC1CCCC1)C
• Canonical SMILES: O=C(C(NCC1(CC1)Cn1cncc1)C)NC1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-13(15(21)19-14-4-2-3-5-14)18-10-16(6-7-16)11-20-9-8-17-12-20/h8-9,12-14,18H,2-7,10-11H2,1H3,(H,19,21)
• InChIKey: HWVWUZMROQOFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}amino)propanamide
• 别名: N-cyclopentyl-2-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 15.492751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.470973
• LogD (pH = 7.4): -0.53643847
• Log P: 1.1001403
• 摩尔折射率: 82.167 cm^3
• 极化性: 32.27949 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.39
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7