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

• ChemBase编号: 619023
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(sc1)CCCC3)C2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1csc2c1CCCC2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H33N5O3S/c1-27-20-7-10-29(24(31)19-16-33-21-6-3-2-5-17(19)21)15-18(20)22(26-27)23(30)25-8-4-9-28-11-13-32-14-12-28/h16H,2-15H2,1H3,(H,25,30)
• InChIKey: LSIZJAQADVYHIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43074566
• LogD (pH = 7.4): 1.7219088
• Log P: 1.8401656
• 摩尔折射率: 141.8315 cm^3
• 极化性: 48.534306 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.07
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6