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

• ChemBase编号: 744907
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1(ncc(c1)C1=CCN(CCC(=O)N2CCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC1)CCN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O/c1-18-6-2-3-7-21(18)26-17-20(16-23-26)19-8-13-24(14-9-19)15-10-22(27)25-11-4-5-12-25/h2-3,6-8,16-17H,4-5,9-15H2,1H3
• InChIKey: KCKSRQPOWNTBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.030659977
• LogD (pH = 7.4): 1.7394425
• Log P: 2.7108629
• 摩尔折射率: 110.8132 cm^3
• 极化性: 42.39737 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.17
• LOG S: -4.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5