N-benzyl-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 752996
• 分子式: C28H41N5O2
• 平均质量: 479.65744
• 单一同位素质量: 479.32602558
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCCC1)N1CCOCC1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C28H41N5O2/c1-31(20-22-9-5-3-6-10-22)27(34)26-24-19-23(11-12-25(24)32(2)30-26)29-21-28(13-7-4-8-14-28)33-15-17-35-18-16-33/h3,5-6,9-10,23,29H,4,7-8,11-21H2,1-2H3
• InChIKey: KYEPJXNKKNOCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-({[1-(4-morpholinyl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09455603
• LogD (pH = 7.4): 1.171916
• Log P: 3.487933
• 摩尔折射率: 151.6865 cm^3
• 极化性: 54.040268 Å^3
• 极化表面积: 62.63 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: 3.25
• LOG S: -4.23
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7