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

• ChemBase编号: 365989
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)CCc1ccc(cc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C26H31N5O2S/c1-18-3-5-19(6-4-18)9-10-24(32)30-12-11-23-22(15-30)25(28-31(23)13-20-7-8-20)26(33)29(2)14-21-16-34-17-27-21/h3-6,16-17,20H,7-15H2,1-2H3
• InChIKey: OMFPCEAMVLNHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[3-(4-methylphenyl)propanoyl]-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-[3-(4-methylphenyl)propanoyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-[3-(4-methylphenyl)propanoyl]-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): 3.0219285
• LogD (pH = 7.4): 3.0220711
• Log P: 3.0220728
• 摩尔折射率: 145.1775 cm^3
• 极化性: 50.484596 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -5.47
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8