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

• ChemBase编号: 864792
• 分子式: C24H26FN5O2S
• 平均质量: 467.5589432
• 单一同位素质量: 467.17912432
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1cc(F)ccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C24H26FN5O2S/c1-28(12-19-14-33-15-26-19)24(32)23-20-13-29(22(31)10-17-3-2-4-18(25)9-17)8-7-21(20)30(27-23)11-16-5-6-16/h2-4,9,14-16H,5-8,10-13H2,1H3
• InChIKey: AGRQSMUTAPOGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(3-fluorophenyl)acetyl]-N-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)-5-[2-(3-fluorophenyl)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3-fluorophenyl)acetyl]-N-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2066405
• LogD (pH = 7.4): 2.2067828
• Log P: 2.2067847
• 摩尔折射率: 135.7517 cm^3
• 极化性: 46.599186 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.88
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7