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

• ChemBase编号: 612025
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C17H23N3OS/c1-11-5-6-15-13(7-11)8-16(22-15)17(21)19(3)10-14-9-18-20(4)12(14)2/h8-9,11H,5-7,10H2,1-4H3
• InChIKey: PXKVUDYRCDAEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,5-dimethyl-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): 3.407488
• LogD (pH = 7.4): 3.407724
• Log P: 3.4077268
• 摩尔折射率: 102.4543 cm^3
• 极化性: 33.75954 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.12
• LOG S: -4.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3