{1-methyl-5-[2-methyl-2-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 792713
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c12c(n(nc1CO)C)CCN(C2)CC(N1CCOCC1)(C)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-16(2,20-6-8-22-9-7-20)12-19-5-4-15-13(10-19)14(11-21)17-18(15)3/h21H,4-12H2,1-3H3
• InChIKey: BOHYBSYMNCQDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-5-[2-methyl-2-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-methyl-5-[2-methyl-2-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: [1-methyl-5-(2-methyl-2-morpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.013376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8342204
• LogD (pH = 7.4): -1.0365767
• Log P: -0.114891306
• 摩尔折射率: 99.2459 cm^3
• 极化性: 33.82023 Å^3
• 极化表面积: 53.76 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: -0.48
• LOG S: -0.03
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4