N-[2-(diethylamino)ethyl]-N-ethyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 547692
• 分子式: C24H43N5O2
• 平均质量: 433.63052
• 单一同位素质量: 433.34167564
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCN(CC)CC)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1)CCN(CC)CC
• InChI: InChI=1S/C24H43N5O2/c1-6-26(7-2)11-12-27(8-3)20-9-10-22-21(17-20)23(25-29(22)18-19(4)5)24(30)28-13-15-31-16-14-28/h19-20H,6-18H2,1-5H3
• InChIKey: BDRAWSPWUHQZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N,N'-triethyl-N'-[1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0706923
• LogD (pH = 7.4): 0.38625634
• Log P: 2.7381957
• 摩尔折射率: 139.4548 cm^3
• 极化性: 48.859642 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.5
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5