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

• ChemBase编号: 453230
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH][nH]c(=O)c1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-23(12-13-6-3-2-4-7-13)17-14(8-5-9-19-17)11-20-18(25)15-10-16(24)22-21-15/h2-10H,11-12H2,1H3,(H,20,25)(H2,21,22,24)
• InChIKey: KPNYKPOVINBHSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9334245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08582344
• LogD (pH = 7.4): -0.05281242
• Log P: -0.058704086
• 摩尔折射率: 107.4762 cm^3
• 极化性: 35.63879 Å^3
• 极化表面积: 86.36 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: 3
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6