N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 414515
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H20N4OS/c1-11-7-8-13-12(9-11)17(21-20-13)18(23)22(2)10-16-19-14-5-3-4-6-15(14)24-16/h3-6,11H,7-10H2,1-2H3,(H,20,21)
• InChIKey: WZWLAJUNPTZWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.248573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0463262
• LogD (pH = 7.4): 3.0464163
• Log P: 3.046478
• 摩尔折射率: 95.112 cm^3
• 极化性: 36.867493 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3