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

• ChemBase编号: 347964
• 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(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H16F2N4O2/c20-13-5-6-17(14(21)8-13)27-19-12(2-1-7-22-19)10-23-18(26)16-9-15(24-25-16)11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H,23,26)(H,24,25)
• InChIKey: DSYNMZZNHKNXPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.0315 cm^3
• 极化性: 34.99954 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
• Acid pKa: 9.711758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0696895
• LogD (pH = 7.4): 3.0677996
• Log P: 3.0698628

Provided by Chembridge

• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.68