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

• ChemBase编号: 624389
• 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)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C17H17N7OS/c1-2-15-22-23-16(26-15)8-18-17(25)13-7-11(20-21-13)9-24-10-19-12-5-3-4-6-14(12)24/h3-7,10H,2,8-9H2,1H3,(H,18,25)(H,20,21)
• InChIKey: BCZQJKSQJRHCMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.593154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0030435
• LogD (pH = 7.4): 1.2566267
• Log P: 1.2882912
• 摩尔折射率: 99.9842 cm^3
• 极化性: 37.62281 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.14
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6