N,N-diethyl-4-{[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}aniline

• ChemBase编号: 499996
• 分子式: C28H36N6O2
• 平均质量: 488.62444
• 单一同位素质量: 488.28997442
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1ccc(N(CC)CC)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)CC
• InChI: InChI=1S/C28H36N6O2/c1-3-32(4-2)24-10-8-22(9-11-24)19-31-14-12-26-25(21-31)27(28(35)33-15-17-36-18-16-33)30-34(26)20-23-7-5-6-13-29-23/h5-11,13H,3-4,12,14-21H2,1-2H3
• InChIKey: NPWZEXWBQRLIIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.84318423
• LogD (pH = 7.4): 2.4690726
• Log P: 2.6734385
• 摩尔折射率: 154.8478 cm^3
• 极化性: 53.94237 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.37
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5