1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 600181
• 分子式: C21H24ClN5OS
• 平均质量: 429.96616
• 单一同位素质量: 429.13900909
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1c(C)nn(c1Cl)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H24ClN5OS/c1-14-18(20(22)26(2)25-14)11-27-9-3-4-16(10-27)21(28)24-17-7-5-15(6-8-17)19-12-29-13-23-19/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,24,28)
• InChIKey: WNDWGJZPJBORCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.647306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9728042
• LogD (pH = 7.4): 2.6764128
• Log P: 3.1481166
• 摩尔折射率: 129.3793 cm^3
• 极化性: 45.759754 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5