5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 677822
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1snnc1C
• InChI: InChI=1S/C17H17N7OS/c1-11-16(26-22-19-11)9-23(2)17(25)14-7-12(20-21-14)8-24-10-18-13-5-3-4-6-15(13)24/h3-7,10H,8-9H2,1-2H3,(H,20,21)
• InChIKey: JFZLNGMGFYZFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.16
• LOG S: -3.33
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.4075834
• LogD (pH = 7.4): 1.6835881
• Log P: 1.6927013
• 摩尔折射率: 99.8287 cm^3
• 极化性: 37.633553 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.492893
• 质子受体: 5
• 质子供体: 1