3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 554017
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1c(C)n[nH]c1C)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-13-16(14(2)20-19-13)6-7-17(22)21(9-10-23-3)12-15-5-4-8-18-11-15/h4-5,8,11H,6-7,9-10,12H2,1-3H3,(H,19,20)
• InChIKey: PQNGPJAYDYDVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71521306
• LogD (pH = 7.4): 0.78986
• Log P: 0.7909129
• 摩尔折射率: 90.51 cm^3
• 极化性: 34.147892 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.15
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8