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

• ChemBase编号: 424661
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: Fc1cc(ccc1F)Oc1ncccc1CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H16F2N4O2/c20-14-6-5-13(8-15(14)21)27-19-12(2-1-7-22-19)10-23-18(26)17-9-16(24-25-17)11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H,23,26)(H,24,25)
• InChIKey: BEYLINYUYCCWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[2-(3,4-difluorophenoxy)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): 3.0696795
• LogD (pH = 7.4): 3.0677993
• Log P: 3.0698628
• 摩尔折射率: 95.0315 cm^3
• 极化性: 34.997402 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: 2.12
• LOG S: -3.71
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6