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

• ChemBase编号: 470177
• 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(C)C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C26H33N5O2/c1-18(2)17-31-23-11-10-20(14-22(23)25(28-31)26(32)30-12-6-7-13-30)27-16-21-15-24(33-29-21)19-8-4-3-5-9-19/h3-5,8-9,15,18,20,27H,6-7,10-14,16-17H2,1-2H3
• InChIKey: JCUHCXCUVYILJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[(5-phenyl-3-isoxazolyl)methyl]-3-(1-pyrrolidinylcarbonyl)-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): 1.194964
• LogD (pH = 7.4): 2.9279232
• Log P: 3.6280942
• 摩尔折射率: 140.9078 cm^3
• 极化性: 50.279514 Å^3
• 极化表面积: 76.19 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: 2.84
• LOG S: -6.39
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6