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

• ChemBase编号: 639402
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cscc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)Cc1cscc1
• InChI: InChI=1S/C23H28N4OS/c1-25(15-18-11-12-29-16-18)19-9-10-21-20(13-19)22(24-27(21)3)23(28)26(2)14-17-7-5-4-6-8-17/h4-8,11-12,16,19H,9-10,13-15H2,1-3H3
• InChIKey: LXDNIZHUYXJBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-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): 0.74358785
• LogD (pH = 7.4): 2.4062784
• Log P: 3.8527126
• 摩尔折射率: 130.7022 cm^3
• 极化性: 44.943592 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: 3.43
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6