4-{5-[(2,4-dimethoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 493329
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1c(cc(cc1)OC)OC)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H31N5O4/c1-33-21-7-6-19(24(15-21)34-2)16-29-10-8-23-22(18-29)25(26(32)30-11-13-35-14-12-30)28-31(23)17-20-5-3-4-9-27-20/h3-7,9,15H,8,10-14,16-18H2,1-2H3
• InChIKey: UEGYSYHIRGERDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2,4-dimethoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(2,4-dimethoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 5-(2,4-dimethoxybenzyl)-3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.34
• LOG S: -2.51
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8

JChem

• LogD (pH = 5.5): 0.51779085
• LogD (pH = 7.4): 1.4916984
• Log P: 1.5364363
• 摩尔折射率: 143.8484 cm^3
• 极化性: 50.490982 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0