N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase编号: 833538
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cccc(c1)c1c[nH]nc1)C1CC1
• InChI: InChI=1S/C19H19N3OS/c1-13-5-8-18(24-13)12-22(17-6-7-17)19(23)15-4-2-3-14(9-15)16-10-20-21-11-16/h2-5,8-11,17H,6-7,12H2,1H3,(H,20,21)
• InChIKey: WYAYFBHZBGFXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.546917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9713445
• LogD (pH = 7.4): 3.9714262
• Log P: 3.9714274
• 摩尔折射率: 97.5234 cm^3
• 极化性: 37.558838 Å^3
• 极化表面积: 48.99 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: 2.77
• LOG S: -4.03
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5