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

• ChemBase编号: 684021
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H21N5OS/c1-3-15(19-9-6-10-27-19)22-20(26)17-11-14(23-24-17)12-25-13(2)21-16-7-4-5-8-18(16)25/h4-11,15H,3,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: JOAGMDXORJPEJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.579377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9383104
• LogD (pH = 7.4): 3.5440834
• Log P: 3.5915217
• 摩尔折射率: 106.5318 cm^3
• 极化性: 41.175377 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6