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

• ChemBase编号: 377374
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)Cc1cc2c(OCO2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)OCO2)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C25H27N5O3/c31-25(29-10-1-2-11-29)24-20-16-28(14-19-3-4-22-23(13-19)33-17-32-22)12-7-21(20)30(27-24)15-18-5-8-26-9-6-18/h3-6,8-9,13H,1-2,7,10-12,14-17H2
• InChIKey: PJBLPKVTZPTMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2H-1,3-benzodioxol-5-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[5-(2H-1,3-benzodioxol-5-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-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): 0.7427562
• LogD (pH = 7.4): 1.954474
• Log P: 2.0178382
• 摩尔折射率: 135.6776 cm^3
• 极化性: 47.216915 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5