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

• ChemBase编号: 768799
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H23N3OS/c1-13-3-4-15-14(9-13)10-16(23-15)17(22)19-11-18(5-6-18)12-21-8-2-7-20-21/h2,7-8,10,13H,3-6,9,11-12H2,1H3,(H,19,22)
• InChIKey: NAUDHTZNARAXIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.644885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6295116
• LogD (pH = 7.4): 3.6296444
• Log P: 3.629646
• 摩尔折射率: 103.7068 cm^3
• 极化性: 35.034393 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.59
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5