4-(1-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-methylpropan-2-yl)morpholine

• ChemBase编号: 678112
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c(n[nH]c1CCN(C2)CC(N1CCOCC1)(C)C)C1CC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCc2c(C1)c(n[nH]2)C1CC1)C
• InChI: InChI=1S/C17H28N4O/c1-17(2,21-7-9-22-10-8-21)12-20-6-5-15-14(11-20)16(19-18-15)13-3-4-13/h13H,3-12H2,1-2H3,(H,18,19)
• InChIKey: YOQYABBRHMQUOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4483601
• LogD (pH = 7.4): 0.56791586
• Log P: 1.3584769
• 摩尔折射率: 89.7269 cm^3
• 极化性: 34.31185 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.696329

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.89
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4