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

• ChemBase编号: 508526
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: n1(C(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)C)nccc1
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O2/c1-12(24-9-3-8-23-24)17(25)22-11-13-4-2-7-21-18(13)26-14-5-6-15(19)16(20)10-14/h2-10,12H,11H2,1H3,(H,22,25)
• InChIKey: QBCUIYBVSLGLOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.321534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7513661
• LogD (pH = 7.4): 2.7515295
• Log P: 2.7515361
• 摩尔折射率: 101.7016 cm^3
• 极化性: 34.154045 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.57
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6