2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(4-methylphenyl)butanamide

• ChemBase编号: 568781
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cn(nc1)C)C1=CCN(C(C(=O)Nc2ccc(cc2)C)CC)CC1
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)C)N1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H26N4O/c1-4-19(20(25)22-18-7-5-15(2)6-8-18)24-11-9-16(10-12-24)17-13-21-23(3)14-17/h5-9,13-14,19H,4,10-12H2,1-3H3,(H,22,25)
• InChIKey: URKDKVDDTMLHGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(4-methylphenyl)butanamide
• IUPAC传统名: N-(4-methylphenyl)-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]butanamide
• 别名: N-(4-methylphenyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]butanamide

理论计算性质

JChem

• Acid pKa: 13.651792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.642039
• LogD (pH = 7.4): 3.1016967
• Log P: 3.2952733
• 摩尔折射率: 114.7941 cm^3
• 极化性: 38.66226 Å^3
• 极化表面积: 50.16 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: 3.26
• LOG S: -4.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5