N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 859745
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)Cc1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-6-25(12-15-7-9-20-10-8-15)19(26)17-11-16(22-24(17)5)18-13(2)21-23(4)14(18)3/h7-11H,6,12H2,1-5H3
• InChIKey: DSJBNUWIUXFAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-(pyridin-4-ylmethyl)-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-ethyl-1,1',3',5'-tetramethyl-N-(pyridin-4-ylmethyl)-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1639484
• LogD (pH = 7.4): 1.2729428
• Log P: 1.2745754
• 摩尔折射率: 124.3238 cm^3
• 极化性: 39.003315 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -1.76
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5