1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 469310
• 分子式: C23H31N5O3S
• 平均质量: 457.58894
• 单一同位素质量: 457.21476088
• SMILES: c12c(nn(c1CCN(C(=O)c1scc3c1CCCC3)C2)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1scc2c1CCCC2)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H31N5O3S/c1-26-19-6-8-28(23(30)21-17-5-3-2-4-16(17)15-32-21)14-18(19)20(25-26)22(29)24-7-9-27-10-12-31-13-11-27/h15H,2-14H2,1H3,(H,24,29)
• InChIKey: AVXYPLVFSHKATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-N-[2-(4-morpholinyl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.987259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2989784
• LogD (pH = 7.4): 1.7692475
• Log P: 1.780206
• 摩尔折射率: 136.8121 cm^3
• 极化性: 46.703396 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.43
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5