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

• ChemBase编号: 338847
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(ncc1)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccnn1C)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-23(14-15-7-4-3-5-8-15)18-16(9-6-11-20-18)13-21-19(25)17-10-12-22-24(17)2/h3-12H,13-14H2,1-2H3,(H,21,25)
• InChIKey: ZIPLOPFHYHORKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.640649
• LogD (pH = 7.4): 2.3055196
• Log P: 2.3291986
• 摩尔折射率: 110.6244 cm^3
• 极化性: 36.6841 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6