N-(2-hydroxyethyl)-3-(pyridin-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 670615
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCc1ccncc1)CCO
• Canonical SMILES: OCCN(C(=O)CCc1ccncc1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H24N4O2/c1-13-16(14(2)20(3)19-13)12-21(10-11-22)17(23)5-4-15-6-8-18-9-7-15/h6-9,22H,4-5,10-12H2,1-3H3
• InChIKey: MAZOCOBTZZXBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(pyridin-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(pyridin-4-yl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: N-(2-hydroxyethyl)-3-pyridin-4-yl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.59

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.573569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15282524
• LogD (pH = 7.4): 0.2696954
• Log P: 0.27146253
• 摩尔折射率: 100.9748 cm^3
• 极化性: 33.996746 Å^3
• 极化表面积: 71.25 Å^2