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

• ChemBase编号: 663809
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C(c1cccs1)C
• InChI: InChI=1S/C19H19N5OS/c1-13(18-8-5-9-26-18)23(2)19(25)16-10-14(21-22-16)11-24-12-20-15-6-3-4-7-17(15)24/h3-10,12-13H,11H2,1-2H3,(H,21,22)
• InChIKey: ZYGQAUGBKRZTMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.476297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8844917
• LogD (pH = 7.4): 3.160365
• Log P: 3.1696105
• 摩尔折射率: 102.4638 cm^3
• 极化性: 39.413612 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5