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

• ChemBase编号: 402958
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c12c(nn(c1CCC(C2)N(CCCC)C)C)C(=O)NC
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2C)C(=O)NC)C
• InChI: InChI=1S/C15H26N4O/c1-5-6-9-18(3)11-7-8-13-12(10-11)14(15(20)16-2)17-19(13)4/h11H,5-10H2,1-4H3,(H,16,20)
• InChIKey: LZUQGHDZRCIAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[butyl(methyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[butyl(methyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[butyl(methyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.193054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6456705
• LogD (pH = 7.4): -0.31528395
• Log P: 1.7235475
• 摩尔折射率: 93.3481 cm^3
• 极化性: 30.796404 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3