5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 612900
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1c2OCOc2ccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc2c1OCO2)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C29H29N5O3/c35-29(31-17-23-10-4-5-14-30-23)27-24-19-33(18-22-9-6-11-26-28(22)37-20-36-26)15-13-25(24)34(32-27)16-12-21-7-2-1-3-8-21/h1-11,14H,12-13,15-20H2,(H,31,35)
• InChIKey: OQHQMSCYPNDJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzodioxol-4-ylmethyl)-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4494724
• LogD (pH = 7.4): 3.434208
• Log P: 3.482971
• 摩尔折射率: 152.0853 cm^3
• 极化性: 53.768543 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.2
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8