N-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 681274
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1(c(nnc1)CCC(=O)NCC1(O)CCCCC1)C
• Canonical SMILES: O=C(CCc1nncn1C)NCC1(O)CCCCC1
• InChI: InChI=1S/C13H22N4O2/c1-17-10-15-16-11(17)5-6-12(18)14-9-13(19)7-3-2-4-8-13/h10,19H,2-9H2,1H3,(H,14,18)
• InChIKey: SQYGOTDHTVXLCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48457557
• LogD (pH = 7.4): -0.48440388
• Log P: -0.48440164
• 摩尔折射率: 73.3747 cm^3
• 极化性: 27.57761 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.03
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5