N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 537439
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH][nH]c(=O)c1)CCc1ccccn1
• InChI: InChI=1S/C18H20N6O2/c1-24(10-7-14-6-2-3-8-19-14)17-13(5-4-9-20-17)12-21-18(26)15-11-16(25)23-22-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,21,26)(H2,22,23,25)
• InChIKey: AFGIGIOEWUCSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.8098392
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2613506
• LogD (pH = 7.4): -0.9587423
• Log P: -1.0779438
• 摩尔折射率: 109.4965 cm^3
• 极化性: 36.5232 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -1.93
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 7