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

• ChemBase编号: 379449
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1c(cc(cc1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H31N5O2/c1-19-6-7-21(20(2)15-19)16-29-10-8-24-23(18-29)25(26(32)30-11-13-33-14-12-30)28-31(24)17-22-5-3-4-9-27-22/h3-7,9,15H,8,10-14,16-18H2,1-2H3
• InChIKey: LYMCMQORVZMPMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9444067
• LogD (pH = 7.4): 2.5779216
• Log P: 2.8786216
• 摩尔折射率: 141.0044 cm^3
• 极化性: 48.9657 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5