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

• ChemBase编号: 839999
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1cc(c(cc1)OC)OC)C)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(ccc1OC)CN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H34N4O4/c1-5-28-20-8-7-18(26(2)16-17-6-9-21(30-3)22(14-17)31-4)15-19(20)23(25-28)24(29)27-10-12-32-13-11-27/h6,9,14,18H,5,7-8,10-13,15-16H2,1-4H3
• InChIKey: QGSBOBOXVZDCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-N-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-N-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,4-dimethoxybenzyl)-1-ethyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9591099
• LogD (pH = 7.4): 0.690362
• Log P: 2.1707625
• 摩尔折射率: 135.7333 cm^3
• 极化性: 47.246845 Å^3
• 极化表面积: 69.06 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: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.58
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4