N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 336342
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCC(C)C
• InChI: InChI=1S/C25H33N5O2/c1-18(2)9-14-30-23-10-13-29(16-19-8-11-26-22-7-5-4-6-20(19)22)17-21(23)24(28-30)25(31)27-12-15-32-3/h4-8,11,18H,9-10,12-17H2,1-3H3,(H,27,31)
• InChIKey: MBAFKLLFTWNHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.083222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9924791
• LogD (pH = 7.4): 2.6289065
• Log P: 2.9799278
• 摩尔折射率: 138.4043 cm^3
• 极化性: 49.61409 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.13
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7