N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 672428
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: n1nc([nH]c1CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C
• Canonical SMILES: O=C(CCc1nnc([nH]1)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O2/c1-11-23-16(25-24-11)6-7-17(26)22-10-12-3-2-8-21-18(12)27-13-4-5-14(19)15(20)9-13/h2-5,8-9H,6-7,10H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: MHCBGJJUXVOCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.673906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2679563
• LogD (pH = 7.4): 1.2687825
• Log P: 1.2689991
• 摩尔折射率: 95.1654 cm^3
• 极化性: 35.08545 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 0.71
• LOG S: -5.01
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7