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

• ChemBase编号: 595483
• 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(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(C(=O)CCc1c(C)n[nH]c1C)Cc1ccncc1
• InChI: InChI=1S/C17H24N4O2/c1-13-16(14(2)20-19-13)4-5-17(23)21(10-3-11-22)12-15-6-8-18-9-7-15/h6-9,22H,3-5,10-12H2,1-2H3,(H,19,20)
• InChIKey: FPKCUICBYIZJGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09471563
• LogD (pH = 7.4): 0.20608327
• Log P: 0.2077462
• 摩尔折射率: 90.6242 cm^3
• 极化性: 34.075966 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.37
• LOG S: -0.52
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8