3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase编号: 784836
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2n(c3cc4c(cc3O)CCCC4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Oc1cc2CCCCc2cc1n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H23N5O/c26-19-11-15-5-2-1-4-14(15)10-18(19)24-9-7-22-20(24)17-12-16-13-21-6-3-8-25(16)23-17/h7,9-12,21,26H,1-6,8,13H2
• InChIKey: HCDNEDSOAGLBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC传统名: 3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• 别名: 3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-5,6,7,8-tetrahydro-2-naphthalenol

理论计算性质

JChem

• Acid pKa: 10.466195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05477918
• LogD (pH = 7.4): 1.6428336
• Log P: 2.9325275
• 摩尔折射率: 133.1244 cm^3
• 极化性: 39.67556 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.42
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 2