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

• ChemBase编号: 628470
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1(c(nnc1)CCC(=O)N[C@@H]1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N[C@H]1CCCc2c1cccc2)CCc1nncn1C
• InChI: InChI=1S/C16H20N4O/c1-20-11-17-19-15(20)9-10-16(21)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,18,21)/t14-/m0/s1
• InChIKey: AAGJHSAKDLFMPF-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.329159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1957532
• LogD (pH = 7.4): 1.195925
• Log P: 1.1959271
• 摩尔折射率: 82.973 cm^3
• 极化性: 30.907305 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4