1-ethyl-3-(2-methylpropyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 395344
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nnnn1c1ccccc1)CC(C)C
• InChI: InChI=1S/C18H23N7O/c1-4-24-16(11-14(21-24)10-13(2)3)18(26)19-12-17-20-22-23-25(17)15-8-6-5-7-9-15/h5-9,11,13H,4,10,12H2,1-3H3,(H,19,26)
• InChIKey: UHTQMSGAMBJEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.134396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1507077
• LogD (pH = 7.4): 2.1507878
• Log P: 2.150789
• 摩尔折射率: 112.8051 cm^3
• 极化性: 37.637127 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7