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

• ChemBase编号: 618368
• 分子式: C20H22F3N5OS
• 平均质量: 437.4817896
• 单一同位素质量: 437.14971601
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)CCC(F)(F)F)C
• InChI: InChI=1S/C20H22F3N5OS/c1-26(2)19(29)18-13-11-27(12-17-24-14-5-3-4-6-16(14)30-17)9-7-15(13)28(25-18)10-8-20(21,22)23/h3-6H,7-12H2,1-2H3
• InChIKey: YKTVYOWTBYMMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-benzothiazol-2-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1,3-benzothiazol-2-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzothiazol-2-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-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): 1.857832
• LogD (pH = 7.4): 2.5599933
• Log P: 2.5829651
• 摩尔折射率: 120.2136 cm^3
• 极化性: 41.3207 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.53
• LOG S: -4.62
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5