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

• ChemBase编号: 737830
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-12(2)15-10-16(24-23-15)18(25)22-11-13-6-5-9-21-19(13)26-17-8-4-3-7-14(17)20/h3-10,12H,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: UFQRQVDIJUKYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.747062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3907042
• LogD (pH = 7.4): 3.388984
• Log P: 3.390887
• 摩尔折射率: 96.6173 cm^3
• 极化性: 35.973682 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.04
• LOG S: -3.53
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6