N-(1-{[(3-cyclopentylpropyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 518046
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)N(CCCC1CCCC1)C
• Canonical SMILES: CN(C(=O)Cn1ncc(c1)NC(=O)c1ccccc1)CCCC1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24(13-7-10-17-8-5-6-9-17)20(26)16-25-15-19(14-22-25)23-21(27)18-11-3-2-4-12-18/h2-4,11-12,14-15,17H,5-10,13,16H2,1H3,(H,23,27)
• InChIKey: NBMUMGMYKZVSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(3-cyclopentylpropyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-(1-{[(3-cyclopentylpropyl)(methyl)carbamoyl]methyl}pyrazol-4-yl)benzamide
• 别名: N-(1-{2-[(3-cyclopentylpropyl)(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.565148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0922647
• LogD (pH = 7.4): 3.0922816
• Log P: 3.0922818
• 摩尔折射率: 118.6181 cm^3
• 极化性: 40.481804 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.14
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8