N-[(2-ethoxypyridin-3-yl)methyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 454711
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2cc(n(n2)C)C(=O)NCc2c(nccc2)OCC)c(nn(c1C)C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H24N6O2/c1-6-27-19-14(8-7-9-20-19)11-21-18(26)16-10-15(23-25(16)5)17-12(2)22-24(4)13(17)3/h7-10H,6,11H2,1-5H3,(H,21,26)
• InChIKey: YZYAXLVQDGYWEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.497621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.486048
• LogD (pH = 7.4): 1.4876648
• Log P: 1.4876856
• 摩尔折射率: 126.2038 cm^3
• 极化性: 39.68805 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6