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

• ChemBase编号: 733168
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)CCc1ccccc1
• InChI: InChI=1S/C25H27N5OS/c1-26-25(31)24-19-15-18(27-16-23-28-20-9-5-6-10-22(20)32-23)11-12-21(19)30(29-24)14-13-17-7-3-2-4-8-17/h2-10,18,27H,11-16H2,1H3,(H,26,31)
• InChIKey: KOQSNKLPKGBFQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5023102
• LogD (pH = 7.4): 3.2364516
• Log P: 3.9676003
• 摩尔折射率: 138.5577 cm^3
• 极化性: 49.679173 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 4.07
• LOG S: -6.41
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7