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

• ChemBase编号: 451401
• 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(CC(C)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(CC(C)C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H36N4O2/c1-15(2)13-23(5)17-6-7-19-18(12-17)20(22-25(19)14-16(3)4)21(26)24-8-10-27-11-9-24/h15-17H,6-14H2,1-5H3
• InChIKey: GMRXMOSFTMKTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N,1-bis(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N,1-bis(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-diisobutyl-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): -0.5286386
• LogD (pH = 7.4): 0.61836964
• Log P: 2.8934305
• 摩尔折射率: 120.9341 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.87
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4