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

• ChemBase编号: 592441
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N3OS/c1-12-3-6-16-14(7-12)8-17(23-16)18(22)21(15-4-5-15)11-13-9-19-20(2)10-13/h8-10,12,15H,3-7,11H2,1-2H3
• InChIKey: HIMDNXHRMNGFDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6736498
• LogD (pH = 7.4): 3.673729
• Log P: 3.6737301
• 摩尔折射率: 104.5158 cm^3
• 极化性: 34.95191 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4