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

• ChemBase编号: 375763
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H21N3O2S/c1-25-15-6-4-5-13(9-15)19-17(11-22-23-19)20(24)21-10-14-12-26-18-8-3-2-7-16(14)18/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: PHFOWMGBIOMNGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.733935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3167105
• LogD (pH = 7.4): 4.3147655
• Log P: 4.316759
• 摩尔折射率: 104.0866 cm^3
• 极化性: 39.995285 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 4.2
• LOG S: -5.47
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5