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

• ChemBase编号: 523958
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1([nH]nc(c1)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C17H21N5O/c1-4-22(17(23)15-10-12(3)20-21-15)8-7-16-18-13-6-5-11(2)9-14(13)19-16/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: KXNZRKUDAQTGNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.845129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3777422
• LogD (pH = 7.4): 1.806257
• Log P: 1.8179333
• 摩尔折射率: 90.4255 cm^3
• 极化性: 34.77436 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.12
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5