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

• ChemBase编号: 470439
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: n1n(cc(c1)CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-25-12-13(10-24-25)4-7-18(26)23-11-14-3-2-8-22-19(14)27-15-5-6-16(20)17(21)9-15/h2-3,5-6,8-10,12H,4,7,11H2,1H3,(H,23,26)
• InChIKey: MCGGMSKJTHPCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.62596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7869372
• LogD (pH = 7.4): 2.7871032
• Log P: 2.7871056
• 摩尔折射率: 107.0317 cm^3
• 极化性: 35.903114 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: 1.75
• LOG S: -5.37
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7