2-(4-{1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)propanamide

• ChemBase编号: 402317
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(ncc(c1)C1=CCN(C(C(=O)N)C)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: NC(=O)C(N1CCC(=CC1)c1cnn(c1)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)16-4-6-19(7-5-16)24-13-18(12-22-24)17-8-10-23(11-9-17)15(3)20(21)25/h4-8,12-15H,9-11H2,1-3H3,(H2,21,25)
• InChIKey: LHTJLEWZUNAZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)propanamide
• IUPAC传统名: 2-{4-[1-(4-isopropylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}propanamide
• 别名: 2-[4-[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.878558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5824015
• LogD (pH = 7.4): 2.8194149
• Log P: 2.9210525
• 摩尔折射率: 102.4229 cm^3
• 极化性: 39.43996 Å^3
• 极化表面积: 64.15 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: 3.36
• LOG S: -4.54
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5