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

• ChemBase编号: 361067
• 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)N(Cc1nc2c(n1C)cccc2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1nc2c(n1C)cccc2)C)CC(C)C
• InChI: InChI=1S/C20H27N5O/c1-6-25-18(12-15(22-25)11-14(2)3)20(26)23(4)13-19-21-16-9-7-8-10-17(16)24(19)5/h7-10,12,14H,6,11,13H2,1-5H3
• InChIKey: XEMBQSUCABUHGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7536297
• LogD (pH = 7.4): 2.8456542
• Log P: 2.846975
• 摩尔折射率: 114.5741 cm^3
• 极化性: 40.219906 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.5
• LOG S: -3.91
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6