ethyl 1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 477809
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C19H30N4O3/c1-4-26-19(25)17-8-5-6-10-22(17)18(24)16-12-15-13-21(14(2)3)9-7-11-23(15)20-16/h12,14,17H,4-11,13H2,1-3H3
• InChIKey: WMFJLZDUICXINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-2-carboxylate
• 别名: ethyl 1-[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37945423
• LogD (pH = 7.4): 1.2738417
• Log P: 1.651172
• 摩尔折射率: 111.4348 cm^3
• 极化性: 38.38 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.59
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5