1-(cyclopropylmethyl)-N-methyl-5-[(4-oxo-4H-chromen-3-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 559107
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1c(=O)c2c(oc1)cccc2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1coc2c(c1=O)cccc2)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C26H27N5O3S/c1-29(12-19-15-35-16-27-19)26(33)24-21-13-30(9-8-22(21)31(28-24)10-17-6-7-17)11-18-14-34-23-5-3-2-4-20(23)25(18)32/h2-5,14-17H,6-13H2,1H3
• InChIKey: WPEUXKPLTRAZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[(4-oxo-4H-chromen-3-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-[(4-oxochromen-3-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-[(4-oxo-4H-chromen-3-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9005659
• LogD (pH = 7.4): 2.297336
• Log P: 2.3056855
• 摩尔折射率: 145.7008 cm^3
• 极化性: 50.57611 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.53
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 7