1-benzyl-N,N-dimethyl-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 855157
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N1CCSCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCSCC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4OS/c1-23(2)21(26)20-18-14-17(24-10-12-27-13-11-24)8-9-19(18)25(22-20)15-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
• InChIKey: ZWHBVKCVCVHRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-(4-thiomorpholinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4981824
• LogD (pH = 7.4): 2.2119727
• Log P: 2.7089565
• 摩尔折射率: 124.3439 cm^3
• 极化性: 42.720776 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4