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

• ChemBase编号: 770741
• 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)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c(C)nn(c1Cl)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H24ClN5OS/c1-14-18(20(22)26(2)25-14)11-27-8-6-15(7-9-27)21(28)24-17-5-3-4-16(10-17)19-12-29-13-23-19/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H,24,28)
• InChIKey: CACMNYQTPBFWHO-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-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.007087
• LogD (pH = 7.4): 2.6418533
• Log P: 2.9922092
• 摩尔折射率: 129.5333 cm^3
• 极化性: 45.761314 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: 3.12
• LOG S: -5.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5