N-methyl-2-(methylamino)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 781590
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(ncc(c1)CN(C(=O)c1cc(ncc1)NC)C)c1c(C)cccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C19H21N5O/c1-14-6-4-5-7-17(14)24-13-15(11-22-24)12-23(3)19(25)16-8-9-21-18(10-16)20-2/h4-11,13H,12H2,1-3H3,(H,20,21)
• InChIKey: QUCBEOAVSZNSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}pyridine-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3557024
• LogD (pH = 7.4): 2.4432664
• Log P: 2.4445145
• 摩尔折射率: 101.2957 cm^3
• 极化性: 37.35914 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5