N-{1-[1-(1-carbamoylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase编号: 848697
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C1(C(=O)N2CCC(n3c(NC(=O)c4c(C)cccc4)ccn3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H25N5O3/c1-14-4-2-3-5-16(14)18(27)24-17-6-11-23-26(17)15-7-12-25(13-8-15)20(29)21(9-10-21)19(22)28/h2-6,11,15H,7-10,12-13H2,1H3,(H2,22,28)(H,24,27)
• InChIKey: ZULJIYASCRMZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-carbamoylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(1-carbamoylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-[1-(1-{[1-(aminocarbonyl)cyclopropyl]carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.244868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0698937
• LogD (pH = 7.4): 1.0699631
• Log P: 1.069964
• 摩尔折射率: 119.9513 cm^3
• 极化性: 40.922066 Å^3
• 极化表面积: 110.32 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: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.6
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5