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

• ChemBase编号: 451055
• 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)CCc1nc([nH]n1)N
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CCc1n[nH]c(n1)N)C)CC
• InChI: InChI=1S/C14H23N7O/c1-4-10(5-2)21-12(8-9(3)20-21)17-13(22)7-6-11-16-14(15)19-18-11/h8,10H,4-7H2,1-3H3,(H,17,22)(H3,15,16,18,19)
• InChIKey: RSNXAIRVZLHVGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454671
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.574596
• LogD (pH = 7.4): 1.5711504
• Log P: 1.6071949
• 摩尔折射率: 97.8518 cm^3
• 极化性: 31.445456 Å^3
• 极化表面积: 114.51 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: 4
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.35
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 7