1-(cyclopropylmethyl)-5-[2-(3-methoxyphenyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 328435
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc(OC)ccc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C24H27N5O3S/c1-32-18-4-2-3-17(11-18)12-22(30)28-9-7-20-19(15-28)23(27-29(20)14-16-5-6-16)24(31)26-13-21-25-8-10-33-21/h2-4,8,10-11,16H,5-7,9,12-15H2,1H3,(H,26,31)
• InChIKey: MISOTYHIMXQBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(3-methoxyphenyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(3-methoxyphenyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3-methoxyphenyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7002535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6742334
• LogD (pH = 7.4): 1.6744274
• Log P: 1.67443
• 摩尔折射率: 136.951 cm^3
• 极化性: 47.58969 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.85
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7