methyl 2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 576133
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CN1CCN(c3ncccc3)CC1)CCCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCCn2c(C1)cc(n2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H26N6O2/c1-27-19(26)24-7-4-8-25-17(15-24)13-16(21-25)14-22-9-11-23(12-10-22)18-5-2-3-6-20-18/h2-3,5-6,13H,4,7-12,14-15H2,1H3
• InChIKey: XNARUQQUWUJDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: methyl 2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: methyl 2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07670404
• LogD (pH = 7.4): 1.1038973
• Log P: 1.1350176
• 摩尔折射率: 114.8985 cm^3
• 极化性: 39.209846 Å^3
• 极化表面积: 66.73 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: 0
• Log P: -0.08
• LOG S: -2.13
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4