1-(1-ethyl-1H-pyrazole-4-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 346856
• 分子式: C19H22N8O2
• 平均质量: 394.43038
• 单一同位素质量: 394.18657198
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(n4nnnc4)ccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H22N8O2/c1-2-26-12-15(10-21-26)19(29)25-8-4-5-14(11-25)18(28)22-16-6-3-7-17(9-16)27-13-20-23-24-27/h3,6-7,9-10,12-14H,2,4-5,8,11H2,1H3,(H,22,28)
• InChIKey: KZAUMSCFLDXVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-N-[3-(1H-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.727411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75663763
• LogD (pH = 7.4): 0.7566502
• Log P: 0.75665057
• 摩尔折射率: 122.0219 cm^3
• 极化性: 40.069603 Å^3
• 极化表面积: 110.83 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: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -3.05
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 5