ethyl 4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidine-1-carboxylate

• ChemBase编号: 668065
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2n(C3CCN(C(=O)OCC)CC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H26N6O2/c1-2-26-18(25)22-9-4-14(5-10-22)23-11-7-20-17(23)16-12-15-13-19-6-3-8-24(15)21-16/h7,11-12,14,19H,2-6,8-10,13H2,1H3
• InChIKey: KFGRWLQDWTUUDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5686407
• LogD (pH = 7.4): -0.9357207
• Log P: 0.5135168
• 摩尔折射率: 119.6589 cm^3
• 极化性: 38.22462 Å^3
• 极化表面积: 77.21 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: 1
• Log P: -0.59
• LOG S: -1.61
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4