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

• ChemBase编号: 370813
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C28H40N4O2/c1-2-32-25-13-12-23(20-24(25)26(30-32)27(33)31-16-8-3-4-9-17-31)29-21-28(14-18-34-19-15-28)22-10-6-5-7-11-22/h5-7,10-11,23,29H,2-4,8-9,12-21H2,1H3
• InChIKey: WYNRBSMOCDXPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.607777
• LogD (pH = 7.4): 1.3269413
• Log P: 3.8256109
• 摩尔折射率: 148.3547 cm^3
• 极化性: 52.43662 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5