N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 455670
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)N1CC=C(CC1)C
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)N1CCC(=CC1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-9-11-23(12-10-13)19(24)20-18-17(14(2)21-22(18)3)15-7-5-6-8-16(15)25-4/h5-9H,10-12H2,1-4H3,(H,20,24)
• InChIKey: XBYCBFUPOSNTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.906413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3502746
• LogD (pH = 7.4): 2.3505466
• Log P: 2.3505514
• 摩尔折射率: 111.1253 cm^3
• 极化性: 38.387653 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3