N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 384219
• 分子式: C18H16F2N4O3
• 平均质量: 374.3414464
• 单一同位素质量: 374.11904683
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O3/c1-10-13(17(26)24-23-10)8-16(25)22-9-11-3-2-6-21-18(11)27-12-4-5-14(19)15(20)7-12/h2-7H,8-9H2,1H3,(H,22,25)(H2,23,24,26)
• InChIKey: NHQOPRBFSHWTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.917857
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2171814
• LogD (pH = 7.4): 1.1115079
• Log P: 1.2188034
• 摩尔折射率: 104.2459 cm^3
• 极化性: 34.718353 Å^3
• 极化表面积: 92.35 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: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.53
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 6