4-[5-(3-chloro-2-fluorobenzoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 339985
• 分子式: C24H23ClFN5O3
• 平均质量: 483.9225232
• 单一同位素质量: 483.14734552
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C(=O)c1c(c(Cl)ccc1)F)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc(c1F)Cl)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C24H23ClFN5O3/c25-19-6-3-5-17(21(19)26)23(32)30-9-7-20-18(15-30)22(24(33)29-10-12-34-13-11-29)28-31(20)14-16-4-1-2-8-27-16/h1-6,8H,7,9-15H2
• InChIKey: ZGTMGDDGWAHANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-chloro-2-fluorobenzoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3-chloro-2-fluorobenzoyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-(3-chloro-2-fluorobenzoyl)-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): 1.9012481
• LogD (pH = 7.4): 1.9543961
• Log P: 1.955121
• 摩尔折射率: 136.2723 cm^3
• 极化性: 46.67172 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.86
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4