1-methyl-4-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propan-2-yl]piperazine

• ChemBase编号: 698376
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(N2CCN(CC2)C)C)ccn1
• Canonical SMILES: CN1CCN(CC1)C(Cn1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C18H29N7/c1-15(23-10-8-22(2)9-11-23)14-24-7-5-20-18(24)17-12-16-13-19-4-3-6-25(16)21-17/h5,7,12,15,19H,3-4,6,8-11,13-14H2,1-2H3
• InChIKey: GUWBVUONPCHSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propan-2-yl]piperazine
• IUPAC传统名: 1-methyl-4-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propan-2-yl]piperazine
• 别名: 2-{1-[2-(4-methyl-1-piperazinyl)propyl]-1H-imidazol-2-yl}-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): -5.404107
• LogD (pH = 7.4): -2.0579543
• Log P: 0.5660564
• 摩尔折射率: 122.0524 cm^3
• 极化性: 39.28844 Å^3
• 极化表面积: 54.15 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: -1.39
• LOG S: -0.82
• 极化表面积: 54.15 Å^2
• 可自由旋转的化学键: 4