5-{1-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 725994
• 分子式: C17H17ClN8
• 平均质量: 368.82348
• 单一同位素质量: 368.12647026
• SMILES: c1(c2n(cnc2c2ccccc2)C(c2nnn[nH]2)C)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1c(ncn1C(c1nnn[nH]1)C)c1ccccc1)Cl)C
• InChI: InChI=1S/C17H17ClN8/c1-10-13(16(18)25(3)22-10)15-14(12-7-5-4-6-8-12)19-9-26(15)11(2)17-20-23-24-21-17/h4-9,11H,1-3H3,(H,20,21,23,24)
• InChIKey: OZUFJMQCRWUACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{1-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.709195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2391539
• LogD (pH = 7.4): 0.59016716
• Log P: 1.535061
• 摩尔折射率: 112.6823 cm^3
• 极化性: 39.537754 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.92
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 4