N-[1-methyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrazol-5-yl]-2-phenylbutanamide

• ChemBase编号: 496988
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cc(nn1C)C1=CCCN(C1)C)NC(=O)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)Nc1cc(nn1C)C1=CCCN(C1)C
• InChI: InChI=1S/C20H26N4O/c1-4-17(15-9-6-5-7-10-15)20(25)21-19-13-18(22-24(19)3)16-11-8-12-23(2)14-16/h5-7,9-11,13,17H,4,8,12,14H2,1-3H3,(H,21,25)
• InChIKey: WHIBAKNLKWMORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrazol-5-yl]-2-phenylbutanamide
• IUPAC传统名: N-[2-methyl-5-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)pyrazol-3-yl]-2-phenylbutanamide
• 别名: N-[1-methyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrazol-5-yl]-2-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.294051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1368065
• LogD (pH = 7.4): 2.840622
• Log P: 3.3130264
• 摩尔折射率: 114.0148 cm^3
• 极化性: 38.7401 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: 2.57
• LOG S: -3.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5