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

• ChemBase编号: 318458
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccncc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccncc1)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C24H27N5O2/c30-24(28-12-14-31-15-13-28)23-21-18-27(16-20-6-9-25-10-7-20)11-8-22(21)29(26-23)17-19-4-2-1-3-5-19/h1-7,9-10H,8,11-18H2
• InChIKey: QOMLNCMKOOASJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-benzyl-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-benzyl-3-(4-morpholinylcarbonyl)-5-(4-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): 0.54790956
• LogD (pH = 7.4): 1.6920747
• Log P: 1.770307
• 摩尔折射率: 131.4442 cm^3
• 极化性: 45.435505 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: 1.33
• LOG S: -2.44
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5