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

• ChemBase编号: 770423
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(NC1CCCC1)C(NCc1c(Cn2nccc2)cccc1)C
• Canonical SMILES: O=C(C(NCc1ccccc1Cn1cccn1)C)NC1CCCC1
• InChI: InChI=1S/C19H26N4O/c1-15(19(24)22-18-9-4-5-10-18)20-13-16-7-2-3-8-17(16)14-23-12-6-11-21-23/h2-3,6-8,11-12,15,18,20H,4-5,9-10,13-14H2,1H3,(H,22,24)
• InChIKey: DDGHEGLNFGMJBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18177204
• LogD (pH = 7.4): 1.5318068
• Log P: 2.5021107
• 摩尔折射率: 106.5326 cm^3
• 极化性: 37.06855 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: 2.23
• LOG S: -3.49
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7