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

• ChemBase编号: 313804
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cc(nn1C)C1=CCCN(C1)C)NC(=O)C(Oc1ccccc1)C
• Canonical SMILES: CN1CCC=C(C1)c1nn(c(c1)NC(=O)C(Oc1ccccc1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-14(25-16-9-5-4-6-10-16)19(24)20-18-12-17(21-23(18)3)15-8-7-11-22(2)13-15/h4-6,8-10,12,14H,7,11,13H2,1-3H3,(H,20,24)
• InChIKey: LFDBLBKNXIJYDM-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-phenoxypropanamide
• IUPAC传统名: N-[2-methyl-5-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)pyrazol-3-yl]-2-phenoxypropanamide
• 别名: N-[1-methyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrazol-5-yl]-2-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.650876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40175968
• LogD (pH = 7.4): 2.1052184
• Log P: 2.5767996
• 摩尔折射率: 110.5734 cm^3
• 极化性: 37.569145 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5