6,7-dimethoxy-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 351051
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1n2c(cc1CN1Cc3c(cc(c(c3)OC)OC)CC1)CNCCC2
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H26N4O2/c1-24-18-8-14-4-7-22(12-15(14)9-19(18)25-2)13-16-10-17-11-20-5-3-6-23(17)21-16/h8-10,20H,3-7,11-13H2,1-2H3
• InChIKey: RFGLIAOQXOPEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-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): -3.1869195
• LogD (pH = 7.4): -0.17379469
• Log P: 1.2397784
• 摩尔折射率: 109.8524 cm^3
• 极化性: 37.925068 Å^3
• 极化表面积: 51.55 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: 0.72
• LOG S: -1.3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4