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

• ChemBase编号: 460971
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn(cc1)CC)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CCn1ccc(n1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-3-26-14-10-18(24-26)20(27)23-15-16-7-6-12-22-19(16)25(2)13-9-17-8-4-5-11-21-17/h4-8,10-12,14H,3,9,13,15H2,1-2H3,(H,23,27)
• InChIKey: LPWICGNLSCKBGK-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-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.102975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2878195
• LogD (pH = 7.4): 2.222261
• Log P: 2.252668
• 摩尔折射率: 117.1438 cm^3
• 极化性: 39.40004 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: 1.02
• LOG S: -1.43
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8