1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 390958
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H23N7O/c1-14-4-6-15(7-5-14)17-11-20-22-19(17)16-3-2-9-25(12-16)18(27)8-10-26-13-21-23-24-26/h4-7,11,13,16H,2-3,8-10,12H2,1H3,(H,20,22)
• InChIKey: RMQSDSZGSFHAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3276749
• LogD (pH = 7.4): 1.3277404
• Log P: 1.3277414
• 摩尔折射率: 116.4403 cm^3
• 极化性: 39.7151 Å^3
• 极化表面积: 92.59 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: 1
• Log P: 2.3
• LOG S: -3.83
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5