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

• ChemBase编号: 609136
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCCC(=O)N)c1cc(ccc1)C
• Canonical SMILES: NC(=O)CCCN1CCC(=CC1)c1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-15-4-2-5-18(12-15)23-14-17(13-21-23)16-7-10-22(11-8-16)9-3-6-19(20)24/h2,4-5,7,12-14H,3,6,8-11H2,1H3,(H2,20,24)
• InChIKey: OCZASESHBCSDQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.263407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7065042
• LogD (pH = 7.4): 1.0491546
• Log P: 2.1463745
• 摩尔折射率: 98.2338 cm^3
• 极化性: 37.597874 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.65
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6