(1-ethyl-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 661877
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1nn2c(c1)CNCCC2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nn2c(c1)CNCCC2)CC
• InChI: InChI=1S/C17H26N6O/c1-2-22-17-4-7-21(11-15(17)16(12-24)20-22)10-13-8-14-9-18-5-3-6-23(14)19-13/h8,18,24H,2-7,9-12H2,1H3
• InChIKey: RBCZAFXCXHYWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-ethyl-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: [1-ethyl-5-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.012166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9338372
• LogD (pH = 7.4): -1.9201472
• Log P: -0.6547893
• 摩尔折射率: 116.8596 cm^3
• 极化性: 35.762108 Å^3
• 极化表面积: 71.14 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: 2
• Log P: -1.56
• LOG S: -0.58
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 4