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

• ChemBase编号: 626770
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: n1n(ccc1C)CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-13-6-9-25(24-13)10-7-18(26)23-12-14-3-2-8-22-19(14)27-15-4-5-16(20)17(21)11-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,23,26)
• InChIKey: YKSBZOSSNZXPDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.615652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.550015
• LogD (pH = 7.4): 2.5511403
• Log P: 2.5511549
• 摩尔折射率: 106.4986 cm^3
• 极化性: 35.90482 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: 2.5
• LOG S: -5.39
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7