1-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 521471
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-3-26-15-17(14-24-26)20(27)23-13-16-7-6-11-22-19(16)25(2)12-9-18-8-4-5-10-21-18/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3,(H,23,27)
• InChIKey: AKZCRYDTUXSQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.347638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90195376
• LogD (pH = 7.4): 1.8364097
• Log P: 1.8668176
• 摩尔折射率: 117.5158 cm^3
• 极化性: 39.396004 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8