N-(1-hydroxybutan-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 610635
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CO)CC)c(n(nc1)C)C
• Canonical SMILES: CCC(N(C(=O)c1cnn(c1C)C)Cc1cccnc1)CO
• InChI: InChI=1S/C16H22N4O2/c1-4-14(11-21)20(10-13-6-5-7-17-8-13)16(22)15-9-18-19(3)12(15)2/h5-9,14,21H,4,10-11H2,1-3H3
• InChIKey: HXZCNYIJQGCRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58215773
• LogD (pH = 7.4): 0.65344584
• Log P: 0.6544557
• 摩尔折射率: 96.6737 cm^3
• 极化性: 32.0325 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.36
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6