4-[5-(2,6-dimethoxypyridine-3-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 779676
• 分子式: C24H33N5O5
• 平均质量: 471.54932
• 单一同位素质量: 471.24816918
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1c(nc(cc1)OC)OC)C2)C(=O)N1CCOCC1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCc2c(C1)c(nn2CCC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H33N5O5/c1-16(2)7-10-29-19-8-9-28(23(30)17-5-6-20(32-3)25-22(17)33-4)15-18(19)21(26-29)24(31)27-11-13-34-14-12-27/h5-6,16H,7-15H2,1-4H3
• InChIKey: LBDZJJQPPPLCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,6-dimethoxypyridine-3-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2,6-dimethoxypyridine-3-carbonyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-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): 1.8869164
• LogD (pH = 7.4): 1.8869201
• Log P: 1.8869201
• 摩尔折射率: 139.1363 cm^3
• 极化性: 47.88853 Å^3
• 极化表面积: 99.02 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: 2.14
• LOG S: -4.49
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4