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

• ChemBase编号: 790759
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)CC1CC1
• InChI: InChI=1S/C21H25N5OS/c1-2-22-21(27)20-15-12-25(10-9-17(15)26(24-20)11-14-7-8-14)13-19-23-16-5-3-4-6-18(16)28-19/h3-6,14H,2,7-13H2,1H3,(H,22,27)
• InChIKey: YVYXUGOQZPTEQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8687654
• LogD (pH = 7.4): 2.585145
• Log P: 2.6091082
• 摩尔折射率: 122.1056 cm^3
• 极化性: 43.18664 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5