3-(azepane-1-carbonyl)-1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 403084
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H33N5O2/c1-2-31-23-13-12-20(27-18-21-17-24(33-29-21)19-10-6-5-7-11-19)16-22(23)25(28-31)26(32)30-14-8-3-4-9-15-30/h5-7,10-11,17,20,27H,2-4,8-9,12-16,18H2,1H3
• InChIKey: CRSSWVHSYYVIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-[(5-phenyl-3-isoxazolyl)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): 1.1963983
• LogD (pH = 7.4): 2.929368
• Log P: 3.6297362
• 摩尔折射率: 141.1142 cm^3
• 极化性: 50.27954 Å^3
• 极化表面积: 76.19 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: 3.03
• LOG S: -6.17
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5