1-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 554812
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCN(c2nccc(c2)C)CC1
• Canonical SMILES: Cc1ccnc(c1)N1CCN(CC1)C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H28N6O/c1-16-5-7-22-19(13-16)24-9-11-25(12-10-24)20(27)4-3-17-14-18-15-21-6-2-8-26(18)23-17/h5,7,13-14,21H,2-4,6,8-12,15H2,1H3
• InChIKey: PONNVUFRWKVNGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-{3-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1957698
• LogD (pH = 7.4): -0.4878097
• Log P: 0.99297935
• 摩尔折射率: 117.8301 cm^3
• 极化性: 40.18732 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.34
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4