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

• ChemBase编号: 555767
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n[nH]cc1)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]cc1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-23(13-14-6-3-2-4-7-14)17-15(8-5-10-19-17)12-20-18(24)16-9-11-21-22-16/h2-11H,12-13H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RWQWPYONZJVCJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.423844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9828229
• LogD (pH = 7.4): 2.6438327
• Log P: 2.6713717
• 摩尔折射率: 95.1589 cm^3
• 极化性: 34.92599 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.6
• LOG S: -2.91
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6