4-{[5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine

• ChemBase编号: 547387
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)C(=O)c1cc2c(OCCO2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)OCCO2)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C26H27N5O4/c32-25(19-3-4-22-23(15-19)35-14-13-34-22)30-12-7-21-20(17-30)24(26(33)29-10-1-2-11-29)28-31(21)16-18-5-8-27-9-6-18/h3-6,8-9,15H,1-2,7,10-14,16-17H2
• InChIKey: JWEPAUJTQMXGBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0916815
• LogD (pH = 7.4): 1.261516
• Log P: 1.264333
• 摩尔折射率: 141.1972 cm^3
• 极化性: 48.638435 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: -4.31
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4