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

• ChemBase编号: 456776
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1(c(c2[nH]nc(c2)C)c(nc1)c1ccccc1)C(c1ncnn1C)C1CC1
• Canonical SMILES: Cc1n[nH]c(c1)c1c(ncn1C(c1ncnn1C)C1CC1)c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-13-10-16(25-24-13)19-17(14-6-4-3-5-7-14)22-12-27(19)18(15-8-9-15)20-21-11-23-26(20)2/h3-7,10-12,15,18H,8-9H2,1-2H3,(H,24,25)
• InChIKey: ZELZMRZRLPHXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4550543
• LogD (pH = 7.4): 2.5641952
• Log P: 2.5658228
• 摩尔折射率: 115.5482 cm^3
• 极化性: 41.46382 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 3.46
• LOG S: -4.78
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5