N-{1-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 415042
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN4O2/c22-17-7-5-16(6-8-17)21(28)25-13-10-18(11-14-25)26-19(9-12-23-26)24-20(27)15-3-1-2-4-15/h5-9,12,15,18H,1-4,10-11,13-14H2,(H,24,27)
• InChIKey: PGNMNOBAECAJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(4-chlorobenzoyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(4-chlorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.108886
• LogD (pH = 7.4): 3.108959
• Log P: 3.1089604
• 摩尔折射率: 120.8765 cm^3
• 极化性: 41.458187 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -6.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4