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

• ChemBase编号: 588009
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c(n(nc1)CCC)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C20H27N5O/c1-5-10-25-15(4)16(13-21-25)20(26)24(6-2)11-9-19-22-17-8-7-14(3)12-18(17)23-19/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,23)
• InChIKey: JCCQUMYQICWTEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5290782
• LogD (pH = 7.4): 2.9589636
• Log P: 2.9691298
• 摩尔折射率: 115.5948 cm^3
• 极化性: 40.22273 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.26
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7