N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 862474
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1(c(CNC(=O)CCc2c[nH]nc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CCc1c[nH]nc1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O2/c19-15-5-4-14(8-16(15)20)26-18-13(2-1-7-21-18)11-22-17(25)6-3-12-9-23-24-10-12/h1-2,4-5,7-10H,3,6,11H2,(H,22,25)(H,23,24)
• InChIKey: KNFKVMJBAKMCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.473109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6632218
• LogD (pH = 7.4): 2.6634266
• Log P: 2.6634295
• 摩尔折射率: 91.8157 cm^3
• 极化性: 34.15337 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -4.57
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7