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

• ChemBase编号: 382642
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H21N5O/c1-14-11-17(23-22-14)19(25)21-12-16-9-6-10-20-18(16)24(2)13-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: VVWXLDPWLNFELB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.872071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6481707
• LogD (pH = 7.4): 2.3117852
• Log P: 2.3368926
• 摩尔折射率: 99.9999 cm^3
• 极化性: 36.684628 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: 2.06
• LOG S: -3.4
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6