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

• ChemBase编号: 547797
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H17FN4O2/c20-14-5-1-2-6-17(14)26-19-13(4-3-9-21-19)11-22-18(25)16-10-15(23-24-16)12-7-8-12/h1-6,9-10,12H,7-8,11H2,(H,22,25)(H,23,24)
• InChIKey: XNGZGDMPUMIJTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.926988
• LogD (pH = 7.4): 2.9250977
• Log P: 2.927161
• 摩尔折射率: 94.8151 cm^3
• 极化性: 35.256447 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: 1.75
• LOG S: -3.26
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6