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

• ChemBase编号: 471287
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc2c(c1)nc(n2C)C)CC(C)C
• InChI: InChI=1S/C20H27N5O/c1-6-25-19(11-16(23-25)9-13(2)3)20(26)21-12-15-7-8-18-17(10-15)22-14(4)24(18)5/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,21,26)
• InChIKey: BGYVUICGQXHIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.014103
• LogD (pH = 7.4): 2.6512434
• Log P: 2.6731973
• 摩尔折射率: 114.7911 cm^3
• 极化性: 40.13692 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.23
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6