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

• ChemBase编号: 623067
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(N(CCO2)C)cc1)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)OCCN2C)C
• InChI: InChI=1S/C21H30N4O/c1-4-5-15(2)21-17-14-25(9-8-18(17)22-23-21)13-16-6-7-19-20(12-16)26-11-10-24(19)3/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: MNGRZVKYEPYGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.713722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6656284
• LogD (pH = 7.4): 3.32762
• Log P: 3.717365
• 摩尔折射率: 108.1159 cm^3
• 极化性: 40.550293 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.51
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5