3-chloro-N-cyclopropyl-4-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 835623
• 分子式: C17H15ClFN3OS
• 平均质量: 363.8369032
• 单一同位素质量: 363.06083902
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1sc2c(c1Cl)c(F)ccc2)C1CC1
• InChI: InChI=1S/C17H15ClFN3OS/c1-21-8-10(7-20-21)9-22(11-5-6-11)17(23)16-15(18)14-12(19)3-2-4-13(14)24-16/h2-4,7-8,11H,5-6,9H2,1H3
• InChIKey: PWKSMEAZTHJHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropyl-4-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-cyclopropyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-cyclopropyl-4-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 3.6442664
• LogD (pH = 7.4): 3.6443458
• Log P: 3.6443467
• 摩尔折射率: 103.8024 cm^3
• 极化性: 35.763023 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: 3.67
• LOG S: -4.99
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4