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

• ChemBase编号: 840622
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H31N5O2/c1-2-30-22-12-11-19(15-21(22)24(27-30)25(31)29-13-7-4-8-14-29)26-17-20-16-23(32-28-20)18-9-5-3-6-10-18/h3,5-6,9-10,16,19,26H,2,4,7-8,11-15,17H2,1H3
• InChIKey: CVVVRKMTQUEJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[(5-phenyl-3-isoxazolyl)methyl]-3-(1-piperidinylcarbonyl)-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): 0.7518296
• LogD (pH = 7.4): 2.4847994
• Log P: 3.1851676
• 摩尔折射率: 136.5132 cm^3
• 极化性: 48.4368 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: 2.47
• LOG S: -6.15
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5