1-benzyl-N,N-dimethyl-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 714948
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCc1sccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCc1cccs1)CC2)Cc1ccccc1)C
• InChI: InChI=1S/C23H28N4OS/c1-26(2)23(28)22-20-15-18(24-13-12-19-9-6-14-29-19)10-11-21(20)27(25-22)16-17-7-4-3-5-8-17/h3-9,14,18,24H,10-13,15-16H2,1-2H3
• InChIKey: PXWQUYKRINTZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-{[2-(2-thienyl)ethyl]amino}-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: 1
• LogD (pH = 5.5): 0.6876919
• LogD (pH = 7.4): 1.574146
• Log P: 3.8907654
• 摩尔折射率: 130.057 cm^3
• 极化性: 44.867676 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7