7-fluoro-2-methyl-4-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]quinoline

• ChemBase编号: 480750
• 分子式: C28H27FN6O2
• 平均质量: 498.5513832
• 单一同位素质量: 498.21795235
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C28H27FN6O2/c1-18-14-22(21-5-4-20(29)15-24(21)31-18)27(36)34-13-8-25-23(17-34)26(28(37)33-11-2-3-12-33)32-35(25)16-19-6-9-30-10-7-19/h4-7,9-10,14-15H,2-3,8,11-13,16-17H2,1H3
• InChIKey: BLMZZINNIGGBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0091517
• LogD (pH = 7.4): 2.1800961
• Log P: 2.1829271
• 摩尔折射率: 148.969 cm^3
• 极化性: 52.332233 Å^3
• 极化表面积: 84.22 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: 1.8
• LOG S: -5.9
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4