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

• ChemBase编号: 696567
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCOC)C)C(=O)N1CCOCC1
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H34N4O3/c1-15(2)14-24-18-6-5-16(22(3)7-10-26-4)13-17(18)19(21-24)20(25)23-8-11-27-12-9-23/h15-16H,5-14H2,1-4H3
• InChIKey: BKVPYHLLVJHQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3378015
• LogD (pH = 7.4): 0.39753234
• Log P: 1.6021518
• 摩尔折射率: 118.2334 cm^3
• 极化性: 40.679276 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.86
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5