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

• ChemBase编号: 393455
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCO2)cc1)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)OCO2)C)NCc1cccnc1
• InChI: InChI=1S/C22H23N5O3/c1-26-18-6-8-27(12-15-4-5-19-20(9-15)30-14-29-19)13-17(18)21(25-26)22(28)24-11-16-3-2-7-23-10-16/h2-5,7,9-10H,6,8,11-14H2,1H3,(H,24,28)
• InChIKey: KPUSXCPEUZDQBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0258875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15380195
• LogD (pH = 7.4): 1.3188108
• Log P: 1.3883648
• 摩尔折射率: 123.2399 cm^3
• 极化性: 42.42631 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 1.24
• LOG S: -3.64
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5