N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 828171
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-13-9-11-22(12-10-13)18(23)19-17-14(2)16(20-21(17)3)15-7-5-4-6-8-15/h4-9H,10-12H2,1-3H3,(H,19,23)
• InChIKey: JFGMAKHOERWXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-5-phenylpyrazol-3-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.746665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.276063
• LogD (pH = 7.4): 3.2761233
• Log P: 3.2761242
• 摩尔折射率: 104.7398 cm^3
• 极化性: 35.87952 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2