1-methyl-3-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 784217
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H23N3OS/c1-11(2)14-8-15(20(3)19-14)17(21)18-9-12-10-22-16-7-5-4-6-13(12)16/h8,10-11H,4-7,9H2,1-3H3,(H,18,21)
• InChIKey: XMHIMXLOUJUTLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.337979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.859848
• LogD (pH = 7.4): 3.8599234
• Log P: 3.8599243
• 摩尔折射率: 101.7456 cm^3
• 极化性: 33.748123 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.42
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4