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

• ChemBase编号: 756792
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1(c(CNC(=O)CCn2nccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(CCn1cccn1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H16F2N4O2/c19-14-4-5-16(15(20)11-14)26-18-13(3-1-7-21-18)12-22-17(25)6-10-24-9-2-8-23-24/h1-5,7-9,11H,6,10,12H2,(H,22,25)
• InChIKey: FZXAIZUKUMUZEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.533889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4195948
• LogD (pH = 7.4): 2.419782
• Log P: 2.4197845
• 摩尔折射率: 101.9071 cm^3
• 极化性: 34.15674 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.68
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7