N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 604660
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc2c(n1C)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H19N5OS/c1-12-7-8-17(26-12)14-11-15(23-22-14)19(25)20-10-9-18-21-13-5-3-4-6-16(13)24(18)2/h3-8,11H,9-10H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: DCFHJLHUEQMUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.9945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.097047
• LogD (pH = 7.4): 3.2590158
• Log P: 3.2724185
• 摩尔折射率: 102.7546 cm^3
• 极化性: 40.709606 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.17
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5