4-chloro-1,3-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 473056
• 分子式: C15H18ClN3OS
• 平均质量: 323.84092
• 单一同位素质量: 323.08591089
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H18ClN3OS/c1-9-13(16)14(19(2)18-9)15(20)17-7-10-8-21-12-6-4-3-5-11(10)12/h8H,3-7H2,1-2H3,(H,17,20)
• InChIKey: UFCCHZBGGNXOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,3-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2,5-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1,3-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.263187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2204232
• LogD (pH = 7.4): 3.220446
• Log P: 3.2204468
• 摩尔折射率: 97.349 cm^3
• 极化性: 32.03612 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.16
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3