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

• ChemBase编号: 326030
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1n(ccc1C)CCC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-14-8-11-24(23-14)12-9-18(25)22-13-15-5-4-10-21-19(15)26-17-7-3-2-6-16(17)20/h2-8,10-11H,9,12-13H2,1H3,(H,22,25)
• InChIKey: JDOZTOUWBYYYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.240859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4073234
• LogD (pH = 7.4): 2.4084387
• Log P: 2.408453
• 摩尔折射率: 106.2822 cm^3
• 极化性: 36.177246 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: 2.23
• LOG S: -4.96
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7