3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

• ChemBase编号: 714527
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C19H21N7/c1-3-9-25-13-21-24-17(25)11-26-12-20-18(15-7-5-4-6-8-15)19(26)16-10-14(2)22-23-16/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,22,23)
• InChIKey: VVTGJWLECNVKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]methyl}-4-propyl-1,2,4-triazole
• 别名: 3-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.7535095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7390054
• LogD (pH = 7.4): 1.8542993
• Log P: 1.8560336
• 摩尔折射率: 103.1237 cm^3
• 极化性: 40.36649 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.26
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6