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

• ChemBase编号: 618844
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1CNC1CCc3c(C1)c(nn3CC(C)C)C(=O)N1CCOCC1)cccc2
• InChI: InChI=1S/C28H36N4O3/c1-19(2)18-32-25-10-9-21(16-23(25)27(30-32)28(33)31-12-14-35-15-13-31)29-17-24-22-7-5-4-6-20(22)8-11-26(24)34-3/h4-8,11,19,21,29H,9-10,12-18H2,1-3H3
• InChIKey: AZIBBFCFQZDWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[(2-methoxy-1-naphthyl)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: 1
• LogD (pH = 5.5): 0.7250615
• LogD (pH = 7.4): 2.083665
• Log P: 3.822358
• 摩尔折射率: 149.4212 cm^3
• 极化性: 54.055477 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 3.39
• LOG S: -5.25
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5