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

• ChemBase编号: 573587
• 分子式: C28H41N5O2
• 平均质量: 479.65744
• 单一同位素质量: 479.32602558
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C28H41N5O2/c1-3-33-25-11-10-23(29-21-28(12-18-35-19-13-28)22-8-5-4-6-9-22)20-24(25)26(30-33)27(34)32-15-7-14-31(2)16-17-32/h4-6,8-9,23,29H,3,7,10-21H2,1-2H3
• InChIKey: DZRLJZATHLEUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-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): -2.9403033
• LogD (pH = 7.4): -0.5222081
• Log P: 2.4377556
• 摩尔折射率: 152.5272 cm^3
• 极化性: 53.963345 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.91
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5