N-(1-benzothiophen-5-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 606497
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: c1(n(ncc1)C)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1ccnn1C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H13N3OS/c1-17-12(4-6-16-17)14(18)15-9-10-2-3-13-11(8-10)5-7-19-13/h2-8H,9H2,1H3,(H,15,18)
• InChIKey: XCGAZUFMFWWJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-methylpyrazole-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9959059
• LogD (pH = 7.4): 1.995921
• Log P: 1.9959213
• 摩尔折射率: 86.7667 cm^3
• 极化性: 29.32813 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: 2.86
• LOG S: -3.62
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3