5-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole

• ChemBase编号: 410796
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ccc(c2nn[nH]n2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H21N7/c1-12-9-13(2)24(20-12)16-7-8-23(11-16)10-14-3-5-15(6-4-14)17-18-21-22-19-17/h3-6,9,16H,7-8,10-11H2,1-2H3,(H,18,19,21,22)
• InChIKey: HOMRKKVUAZELOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.003304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64879066
• LogD (pH = 7.4): 1.0531654
• Log P: 1.352401
• 摩尔折射率: 117.2631 cm^3
• 极化性: 35.50449 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.44
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4