2-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-benzoxazole

• ChemBase编号: 499490
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1(c(nc(n1)C1CC1)Cc1nc2c(o1)cccc2)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1Cc1nc2c(o1)cccc2)C1CC1
• InChI: InChI=1S/C19H17N5O/c1-12-11-20-9-8-15(12)24-17(22-19(23-24)13-6-7-13)10-18-21-14-4-2-3-5-16(14)25-18/h2-5,8-9,11,13H,6-7,10H2,1H3
• InChIKey: YIAOOAFCXDMAPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7156036
• LogD (pH = 7.4): 3.2587457
• Log P: 3.7090294
• 摩尔折射率: 93.8066 cm^3
• 极化性: 36.95945 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.86
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4