N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-4-(pyrrolidin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 501582
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: c1(NC(=O)N2CCC(N3CCCC3)CC2)n(ncc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1)Nc1ccnn1Cc1ccccc1Cl
• InChI: InChI=1S/C20H26ClN5O/c21-18-6-2-1-5-16(18)15-26-19(7-10-22-26)23-20(27)25-13-8-17(9-14-25)24-11-3-4-12-24/h1-2,5-7,10,17H,3-4,8-9,11-15H2,(H,23,27)
• InChIKey: QLNUTLIZNRMPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-4-(pyrrolidin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]pyrazol-3-yl}-4-(pyrrolidin-1-yl)piperidine-1-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-1H-pyrazol-5-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.207263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82189417
• LogD (pH = 7.4): 0.31202877
• Log P: 2.6030352
• 摩尔折射率: 119.9573 cm^3
• 极化性: 41.185257 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.39
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4