N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 789880
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1sc2c(c1)CC(CC2)C
• InChI: InChI=1S/C16H21N3O2S/c1-10-3-4-14-11(5-10)6-15(22-14)16(20)17-8-12-7-13(9-21-2)19-18-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: HDFJXSDVLSGMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.777995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7380247
• LogD (pH = 7.4): 2.738045
• Log P: 2.738063
• 摩尔折射率: 88.1143 cm^3
• 极化性: 32.79281 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: 2.8
• LOG S: -3.92
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5