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

• ChemBase编号: 516849
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C28H40N4O3/c1-21(2)19-32-25-9-8-23(18-24(25)26(30-32)27(33)31-12-16-35-17-13-31)29-20-28(10-14-34-15-11-28)22-6-4-3-5-7-22/h3-7,21,23,29H,8-20H2,1-2H3
• InChIKey: HQIQSZKWPWHUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-3-(4-morpholinylcarbonyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-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): -0.018147236
• LogD (pH = 7.4): 0.70123845
• Log P: 3.199671
• 摩尔折射率: 149.6818 cm^3
• 极化性: 53.130116 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: 1.93
• LOG S: -4.59
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6