N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 629065
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc2c(scc2)cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C19H21N3OS/c1-12-17(13(2)21(3)20-12)11-22(16-5-6-16)19(23)15-4-7-18-14(10-15)8-9-24-18/h4,7-10,16H,5-6,11H2,1-3H3
• InChIKey: AIGQOHVFLALFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]-1-benzothiophene-5-carboxamide
• 别名: N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.094021
• LogD (pH = 7.4): 3.096066
• Log P: 3.0960922
• 摩尔折射率: 108.7383 cm^3
• 极化性: 37.64444 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: 3.61
• LOG S: -4.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4