5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-benzyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 511435
• 分子式: C24H25N5OS
• 平均质量: 431.5532
• 单一同位素质量: 431.17798145
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)Cc1ccccc1
• InChI: InChI=1S/C24H25N5OS/c1-25-24(30)23-18-13-17(26-14-22-27-19-9-5-6-10-21(19)31-22)11-12-20(18)29(28-23)15-16-7-3-2-4-8-16/h2-10,17,26H,11-15H2,1H3,(H,25,30)
• InChIKey: MCACXYCQTFBJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-benzyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-benzyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-benzyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.178302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.215402
• LogD (pH = 7.4): 2.9495034
• Log P: 3.678939
• 摩尔折射率: 133.8027 cm^3
• 极化性: 47.912617 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 3.54
• LOG S: -5.86
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6