7-{[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 598823
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(N(CCO2)C)cc1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)OCCN2C)C
• InChI: InChI=1S/C20H28N4O/c1-4-14(2)20-16-13-24(8-7-17(16)21-22-20)12-15-5-6-18-19(11-15)25-10-9-23(18)3/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: HCNNRFQUERGBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-7-{[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,3-dihydro-1,4-benzoxazine
• 别名: 7-[(3-sec-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 14.715209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2210506
• LogD (pH = 7.4): 2.8830483
• Log P: 3.2727964
• 摩尔折射率: 103.5149 cm^3
• 极化性: 38.706913 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.96
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4