N-(1-cyclopentyl-1H-pyrazol-5-yl)-3-(1-methylcyclopropyl)propanamide

• ChemBase编号: 369675
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)CCC1(CC1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)CCC1(C)CC1
• InChI: InChI=1S/C15H23N3O/c1-15(9-10-15)8-6-14(19)17-13-7-11-16-18(13)12-4-2-3-5-12/h7,11-12H,2-6,8-10H2,1H3,(H,17,19)
• InChIKey: NXHUVHYNFZQTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-3-(1-methylcyclopropyl)propanamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-3-(1-methylcyclopropyl)propanamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-3-(1-methylcyclopropyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.526291
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7957478
• LogD (pH = 7.4): 2.7958214
• Log P: 2.7958226
• 摩尔折射率: 86.5413 cm^3
• 极化性: 28.895302 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.82
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5