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

• ChemBase编号: 553614
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c2cc(n(n2)C)C(=O)NCc2c3c(sc2)CCCC3)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCc1csc2c1CCCC2)C)C
• InChI: InChI=1S/C20H25N5OS/c1-12-19(13(2)24(3)22-12)16-9-17(25(4)23-16)20(26)21-10-14-11-27-18-8-6-5-7-15(14)18/h9,11H,5-8,10H2,1-4H3,(H,21,26)
• InChIKey: OSBQCFFHJOMKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.556155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.275873
• LogD (pH = 7.4): 3.2768862
• Log P: 3.2768993
• 摩尔折射率: 131.3615 cm^3
• 极化性: 41.3456 Å^3
• 极化表面积: 64.74 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: 3.04
• LOG S: -4.59
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4