2-{cyclopropyl[4-(2,3-difluoro-6-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methylpyridine

• ChemBase编号: 783740
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(nnn(c1)C(c1nccc(c1)C)C1CC1)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1nnn(c1)C(c1nccc(c1)C)C1CC1)F)F
• InChI: InChI=1S/C19H18F2N4O/c1-11-7-8-22-14(9-11)19(12-3-4-12)25-10-15(23-24-25)17-16(26-2)6-5-13(20)18(17)21/h5-10,12,19H,3-4H2,1-2H3
• InChIKey: ZJAFIUOKJUPUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{cyclopropyl[4-(2,3-difluoro-6-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methylpyridine
• IUPAC传统名: 2-{cyclopropyl[4-(2,3-difluoro-6-methoxyphenyl)-1,2,3-triazol-1-yl]methyl}-4-methylpyridine
• 别名: 2-{cyclopropyl[4-(2,3-difluoro-6-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.125874
• LogD (pH = 7.4): 4.272993
• Log P: 4.2752657
• 摩尔折射率: 103.6406 cm^3
• 极化性: 36.08858 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.11
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5