3-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 353754
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C[C@@H]2C[C@H]3C[C@@H]2C=C3)nn(c1=O)C
• InChI: InChI=1S/C20H30N4O2/c1-3-24-18(21-22(2)20(24)26)12-14-6-8-23(9-7-14)19(25)13-17-11-15-4-5-16(17)10-15/h4-5,14-17H,3,6-13H2,1-2H3/t15-,16+,17+/m1/s1
• InChIKey: XLGUENCGXXAAGO-IKGGRYGDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-({1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]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

• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7523477
• LogD (pH = 7.4): 1.752349
• Log P: 1.752349
• 摩尔折射率: 101.8681 cm^3
• 极化性: 38.70039 Å^3

Provided by Chembridge

• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.04