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

• ChemBase编号: 819346
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1cscc1
• InChI: InChI=1S/C19H19N5OS/c1-13-20-16-5-3-4-6-18(16)24(13)11-15-9-17(22-21-15)19(25)23(2)10-14-7-8-26-12-14/h3-9,12H,10-11H2,1-2H3,(H,21,22)
• InChIKey: MVCAECGAVYDOLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.492146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0904975
• LogD (pH = 7.4): 2.7187207
• Log P: 2.743661
• 摩尔折射率: 102.7016 cm^3
• 极化性: 39.33166 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.95
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5