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

• ChemBase编号: 864205
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H20N6O/c1-11-15(10-21-18(22-11)14-5-7-20-8-6-14)12(2)23-19(26)17-9-16(24-25-17)13-3-4-13/h5-10,12-13H,3-4H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: JKTMAHFQECACON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.708585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6104664
• LogD (pH = 7.4): 1.611206
• Log P: 1.6133105
• 摩尔折射率: 109.1301 cm^3
• 极化性: 37.321266 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.77
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5