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

• ChemBase编号: 781602
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1ccncc1)C)C
• Canonical SMILES: O=C(NCc1ccncc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H18N4O/c1-10-11(2)17-18-13(10)3-4-14(19)16-9-12-5-7-15-8-6-12/h5-8H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: UHSOUIZHRIZKAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.083761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7602535
• LogD (pH = 7.4): 0.8685555
• Log P: 0.8701796
• 摩尔折射率: 74.5957 cm^3
• 极化性: 27.929287 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -0.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5