N-butyl-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 644170
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCCC)C)C(=O)N1CCOCC1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H36N4O2/c1-5-6-9-23(4)17-7-8-19-18(14-17)20(22-25(19)15-16(2)3)21(26)24-10-12-27-13-11-24/h16-17H,5-15H2,1-4H3
• InChIKey: GKQIRODLQGNIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-butyl-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-butyl-1-isobutyl-N-methyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39511597
• LogD (pH = 7.4): 0.9381052
• Log P: 2.9730263
• 摩尔折射率: 121.0635 cm^3
• 极化性: 41.81042 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.15
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4