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

• ChemBase编号: 817804
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H20N8O/c1-2-25-12-21-24-17(25)7-8-19-18(27)15-9-13(22-23-15)10-26-11-20-14-5-3-4-6-16(14)26/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,19,27)(H,22,23)
• InChIKey: MHCLNJUGDJQJKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.626697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14282468
• LogD (pH = 7.4): 0.39842758
• Log P: 0.42821962
• 摩尔折射率: 103.1011 cm^3
• 极化性: 38.469288 Å^3
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.71
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 7