3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole

• ChemBase编号: 521970
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(c2cc(n[nH]2)C2CC2)nnc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C16H17N5O/c1-10-3-6-15(22-2)14(7-10)21-9-17-20-16(21)13-8-12(18-19-13)11-4-5-11/h3,6-9,11H,4-5H2,1-2H3,(H,18,19)
• InChIKey: INBDOKFICZBIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-(5-cyclopropyl-2H-pyrazol-3-yl)-4-(2-methoxy-5-methylphenyl)-1,2,4-triazole
• 别名: 3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.572084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2915676
• LogD (pH = 7.4): 2.2889867
• Log P: 2.2918305
• 摩尔折射率: 106.3842 cm^3
• 极化性: 32.614773 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.99
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4