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

• ChemBase编号: 846362
• 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)N(Cc1cscc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)Cc1ccsc1
• InChI: InChI=1S/C23H28N4OS/c1-25(2)23(28)22-20-13-19(26(3)14-18-11-12-29-16-18)9-10-21(20)27(24-22)15-17-7-5-4-6-8-17/h4-8,11-12,16,19H,9-10,13-15H2,1-3H3
• InChIKey: FROLFTHCHYFEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[methyl(3-thienylmethyl)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: 0
• LogD (pH = 5.5): 0.74718815
• LogD (pH = 7.4): 2.412051
• Log P: 3.8527126
• 摩尔折射率: 130.7022 cm^3
• 极化性: 44.944557 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6