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

• ChemBase编号: 532221
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1c(nc(cc1)OC)OC)C2)C(=O)N1CCOCC1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H29N5O5/c1-34-22-9-8-19(24(27-22)35-2)25(32)30-11-10-21-20(17-30)23(26(33)29-12-14-36-15-13-29)28-31(21)16-18-6-4-3-5-7-18/h3-9H,10-17H2,1-2H3
• InChIKey: FDLVQWXKCOKWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-5-(2,6-dimethoxypyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-benzyl-5-(2,6-dimethoxypyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-benzyl-5-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-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): 2.0004714
• LogD (pH = 7.4): 2.0004752
• Log P: 2.0004752
• 摩尔折射率: 145.3267 cm^3
• 极化性: 50.09143 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.44
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4