6-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 600829
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cnc(cc1)C)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C18H19N5O/c1-12-7-8-15(10-20-12)18(24)22-13(2)16-11-21-23(14(16)3)17-6-4-5-9-19-17/h4-11,13H,1-3H3,(H,22,24)
• InChIKey: YMNYCKHNAQKOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}pyridine-3-carboxamide
• 别名: 6-methyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.129188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7350532
• LogD (pH = 7.4): 1.764089
• Log P: 1.764473
• 摩尔折射率: 93.1671 cm^3
• 极化性: 34.575573 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4