3-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 659835
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cn(c2c1cccc2)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C28H31N5O2/c1-30-18-22(23-9-5-6-10-25(23)30)19-31-12-11-26-24(20-31)27(28(34)32-13-15-35-16-14-32)29-33(26)17-21-7-3-2-4-8-21/h2-10,18H,11-17,19-20H2,1H3
• InChIKey: RVXYYTNBHXDGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 3-{[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylindole
• 别名: 1-benzyl-5-[(1-methyl-1H-indol-3-yl)methyl]-3-(4-morpholinylcarbonyl)-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: 0
• LogD (pH = 5.5): 1.1860461
• LogD (pH = 7.4): 2.873431
• Log P: 3.3104174
• 摩尔折射率: 149.5843 cm^3
• 极化性: 53.30782 Å^3
• 极化表面积: 55.53 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.75
• 极化表面积: 55.53 Å^2
• 可自由旋转的化学键: 5