2-(dimethylamino)-N-methyl-6-(4-methylthiophen-2-yl)-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 688131
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c1(c(nc(c2scc(c2)C)cc1)N(C)C)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: Cc1csc(c1)c1ccc(c(n1)N(C)C)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C25H27N5OS/c1-16-13-23(32-15-16)20-12-11-19(24(26-20)29(3)4)25(31)30(5)17(2)21-14-22(28-27-21)18-9-7-6-8-10-18/h6-15,17H,1-5H3,(H,27,28)
• InChIKey: OAGWPDRUWMFNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-6-(4-methylthiophen-2-yl)-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-6-(4-methylthiophen-2-yl)-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-methyl-6-(4-methyl-2-thienyl)-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 11.47284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3208947
• LogD (pH = 7.4): 5.3257337
• Log P: 5.325832
• 摩尔折射率: 131.4957 cm^3
• 极化性: 51.35256 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.79
• LOG S: -7.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5