3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 447138
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1(c(=O)n(nc1CC1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)CC2=CC[C@H]3C[C@@H]2C3(C)C)nn(c1=O)C
• InChI: InChI=1S/C21H34N4O/c1-5-25-19(22-23(4)20(25)26)12-15-8-10-24(11-9-15)14-16-6-7-17-13-18(16)21(17,2)3/h6,15,17-18H,5,7-14H2,1-4H3/t17-,18-/m0/s1
• InChIKey: VQCOVTFFANVWSJ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44575378
• LogD (pH = 7.4): 0.7730686
• Log P: 2.9589963
• 摩尔折射率: 106.2447 cm^3
• 极化性: 40.848534 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.15
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5