1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 441719
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1noc(c1)c1ccccc1)CC1CCCCC1)C
• InChI: InChI=1S/C27H35N5O2/c1-31(2)27(33)26-23-15-21(13-14-24(23)32(29-26)18-19-9-5-3-6-10-19)28-17-22-16-25(34-30-22)20-11-7-4-8-12-20/h4,7-8,11-12,16,19,21,28H,3,5-6,9-10,13-15,17-18H2,1-2H3
• InChIKey: WRRLPQOPKKTVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(5-phenyl-3-isoxazolyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.659082
• LogD (pH = 7.4): 3.3920445
• Log P: 4.0922766
• 摩尔折射率: 145.3676 cm^3
• 极化性: 52.122543 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: 3.4
• LOG S: -6.66
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7