4-{5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 605384
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1cc2c(c(c1)OC)OCO2)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(nn3CCC(C)C)C(=O)N2CCOCC2)cc2c1OCO2
• InChI: InChI=1S/C25H34N4O5/c1-17(2)4-7-29-20-5-6-27(14-18-12-21(31-3)24-22(13-18)33-16-34-24)15-19(20)23(26-29)25(30)28-8-10-32-11-9-28/h12-13,17H,4-11,14-16H2,1-3H3
• InChIKey: PKDJDKSINWZRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4054348
• LogD (pH = 7.4): 2.3002083
• Log P: 2.3399866
• 摩尔折射率: 139.6408 cm^3
• 极化性: 49.132298 Å^3
• 极化表面积: 78.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.65
• 极化表面积: 78.29 Å^2
• 可自由旋转的化学键: 5