ethyl (1R,9S)-5-amino-4-cyano-3-(3-ethyl-1H-pyrazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate

• ChemBase编号: 511205
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(c3[nH]nc(c3)CC)c(c(nc2C[C@H]2N([C@@H]1CC2)C(=O)OCC)N)C#N
• Canonical SMILES: CCOC(=O)N1[C@H]2CC[C@@H]1c1c(C2)nc(c(c1c1[nH]nc(c1)CC)C#N)N
• InChI: InChI=1S/C19H22N6O2/c1-3-10-7-14(24-23-10)16-12(9-20)18(21)22-13-8-11-5-6-15(17(13)16)25(11)19(26)27-4-2/h7,11,15H,3-6,8H2,1-2H3,(H2,21,22)(H,23,24)/t11-,15+/m0/s1
• InChIKey: HOZUDOJTTCSCCA-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,9S)-5-amino-4-cyano-3-(3-ethyl-1H-pyrazol-5-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-12-carboxylate
• IUPAC传统名: ethyl (1R,9S)-5-amino-4-cyano-3-(5-ethyl-2H-pyrazol-3-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-12-carboxylate
• 别名: ethyl (5R*,8S*)-2-amino-3-cyano-4-(3-ethyl-1H-pyrazol-5-yl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 13.475113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8188903
• LogD (pH = 7.4): 1.8199377
• Log P: 1.8199514
• 摩尔折射率: 101.3554 cm^3
• 极化性: 38.938107 Å^3
• 极化表面积: 120.92 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: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.29
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 4