N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 639471
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CC(=C)C)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1)CC(=C)C
• InChI: InChI=1S/C22H36N4O2/c1-6-24(14-16(2)3)18-7-8-20-19(13-18)21(23-26(20)15-17(4)5)22(27)25-9-11-28-12-10-25/h17-18H,2,6-15H2,1,3-5H3
• InChIKey: KISCTZYPCBWGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-ethyl-1-isobutyl-N-(2-methyl-2-propen-1-yl)-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): -0.2599328
• LogD (pH = 7.4): 1.2928025
• Log P: 2.9805462
• 摩尔折射率: 125.3832 cm^3
• 极化性: 43.40829 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: 2.51
• LOG S: -2.71
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5