N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 598880
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H22N6O/c1-11(2)16-9-17(25-24-16)19(26)23-13(4)15-10-21-18(22-12(15)3)14-5-7-20-8-6-14/h5-11,13H,1-4H3,(H,23,26)(H,24,25)
• InChIKey: PAZQTCSAMTVHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-isopropyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.0818014
• Log P: 2.0837448
• 摩尔折射率: 110.9323 cm^3
• 极化性: 38.047703 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.74389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.080891

Provided by Chembridge

• Log P: 1.5
• LOG S: -3.04
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2