1-[1-(2-hydroxybutyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 595072
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(c2nc(nn2CC(O)CC)C2CCOCC2)(CC1)C(=O)N
• Canonical SMILES: CCC(Cn1nc(nc1C1(CC1)C(=O)N)C1CCOCC1)O
• InChI: InChI=1S/C15H24N4O3/c1-2-11(20)9-19-14(15(5-6-15)13(16)21)17-12(18-19)10-3-7-22-8-4-10/h10-11,20H,2-9H2,1H3,(H2,16,21)
• InChIKey: PEGNCLQPFTXYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxybutyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(2-hydroxybutyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(2-hydroxybutyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.685348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6058323
• LogD (pH = 7.4): 0.60585666
• Log P: 0.60585696
• 摩尔折射率: 92.626 cm^3
• 极化性: 31.168127 Å^3
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.55
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6