2-chloro-4-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenol

• ChemBase编号: 580768
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: n1(c(nc(n1)C1CC1)c1cc(c(cc1)O)Cl)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1c1ccc(c(c1)Cl)O)C1CC1
• InChI: InChI=1S/C17H15ClN4O/c1-10-3-2-8-19-16(10)22-17(20-15(21-22)11-4-5-11)12-6-7-14(23)13(18)9-12/h2-3,6-9,11,23H,4-5H2,1H3
• InChIKey: YCQASUHXVKRKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenol
• IUPAC传统名: 2-chloro-4-[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]phenol
• 别名: 2-chloro-4-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.775281
• LogD (pH = 7.4): 4.499534
• Log P: 4.7804246
• 摩尔折射率: 100.7025 cm^3
• 极化性: 34.195423 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.437468

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.16
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3