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

• ChemBase编号: 758565
• 分子式: C17H20Cl2N4O
• 平均质量: 367.2729
• 单一同位素质量: 366.10141664
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)n(ncc1Cl)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C17H20Cl2N4O/c1-22-16(15(19)9-20-22)17(24)21-14-3-2-8-23(11-14)10-12-4-6-13(18)7-5-12/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,21,24)
• InChIKey: CXDOIMCYTDSLJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3302912
• LogD (pH = 7.4): 2.6746275
• Log P: 2.8121948
• 摩尔折射率: 108.2665 cm^3
• 极化性: 36.993404 Å^3
• 极化表面积: 50.16 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: 1.85
• LOG S: -3.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4