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

• ChemBase编号: 470792
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1n(cc(c1)CCC(=O)NCc1c(Oc2c(F)cccc2)nccc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-24-13-14(11-23-24)8-9-18(25)22-12-15-5-4-10-21-19(15)26-17-7-3-2-6-16(17)20/h2-7,10-11,13H,8-9,12H2,1H3,(H,22,25)
• InChIKey: CUFCNCODXHLZOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6442456
• LogD (pH = 7.4): 2.6444016
• Log P: 2.6444037
• 摩尔折射率: 106.8153 cm^3
• 极化性: 36.1755 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: 1.48
• LOG S: -4.92
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7