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

• ChemBase编号: 842428
• 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)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-3-18-17(14-24-25-18)20(27)23-13-15-7-6-11-22-19(15)26(2)12-9-16-8-4-5-10-21-16/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: FOZQJGKDTBHQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-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: 10.64412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2532287
• LogD (pH = 7.4): 2.1876001
• Log P: 2.2182395
• 摩尔折射率: 106.7696 cm^3
• 极化性: 39.396538 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.25
• LOG S: -2.48
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8