2,2-dimethyl-N-{1-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 556320
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H26N8O/c1-20(2,3)18(29)22-17-9-12-21-27(17)16-10-13-26(14-11-16)19-23-24-25-28(19)15-7-5-4-6-8-15/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,22,29)
• InChIKey: QJBVAAXRARETRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{1-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{2-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 2,2-dimethyl-N-{1-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1671703
• LogD (pH = 7.4): 3.167243
• Log P: 3.1672444
• 摩尔折射率: 125.1379 cm^3
• 极化性: 42.0085 Å^3
• 极化表面积: 93.76 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: 2.16
• LOG S: -3.92
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5