N,N-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 502961
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1cscc1)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N(C)C)C
• InChI: InChI=1S/C20H30N4OS/c1-14(2)11-24-18-7-6-16(23(5)12-15-8-9-26-13-15)10-17(18)19(21-24)20(25)22(3)4/h8-9,13-14,16H,6-7,10-12H2,1-5H3
• InChIKey: RKJIRLDMKONQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-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): 0.26498473
• LogD (pH = 7.4): 1.928625
• Log P: 3.3725429
• 摩尔折射率: 119.8338 cm^3
• 极化性: 40.88039 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: 2.7
• LOG S: -3.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5