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

• ChemBase编号: 628377
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)n1ccnc1c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H17N7O/c1-13-23-19(26-24-13)12-14-2-4-15(5-3-14)27-11-10-21-20(27)18-7-6-17(28-18)16-8-9-22-25-16/h2-11H,12H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: MTSAQECHEXKWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.245992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0336804
• LogD (pH = 7.4): 2.0795522
• Log P: 2.0802357
• 摩尔折射率: 126.6023 cm^3
• 极化性: 41.390823 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.0
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5