3-acetyl-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 347310
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C18H21ClN4O2/c1-12(24)16-9-17(22-21-16)18(25)20-15-3-2-8-23(11-15)10-13-4-6-14(19)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: AWNPMQVXADRBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[1-(4-chlorobenzyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8742394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1593057
• LogD (pH = 7.4): 1.8695419
• Log P: 1.8939329
• 摩尔折射率: 98.2765 cm^3
• 极化性: 37.053413 Å^3
• 极化表面积: 78.09 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: 3.4
• LOG S: -4.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5