5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 348305
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nn2c(c1)CN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H30N4O2/c1-20(2)15-5-4-14(17(20)10-15)12-23-7-3-8-24-16(13-23)11-18(22-24)19(26)21-6-9-25/h4,11,15,17,25H,3,5-10,12-13H2,1-2H3,(H,21,26)/t15-,17-/m0/s1
• InChIKey: OLBYVKZZVOVIJT-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.021918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1182845
• LogD (pH = 7.4): 0.55322176
• Log P: 0.9604706
• 摩尔折射率: 114.4091 cm^3
• 极化性: 39.083927 Å^3
• 极化表面积: 70.39 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: 1.95
• LOG S: -3.48
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5