N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 391039
• 分子式: C14H23N7O
• 平均质量: 305.37872
• 单一同位素质量: 305.19640839
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CCn1nnnc1C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CCn1nnnc1C)C)CC
• InChI: InChI=1S/C14H23N7O/c1-5-12(6-2)21-13(9-10(3)17-21)15-14(22)7-8-20-11(4)16-18-19-20/h9,12H,5-8H2,1-4H3,(H,15,22)
• InChIKey: UJVDMTXFIYUSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]propanamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.475472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0914191
• LogD (pH = 7.4): 1.0920154
• Log P: 1.0920234
• 摩尔折射率: 108.0002 cm^3
• 极化性: 31.221384 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: 1.59
• LOG S: -2.79
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7