N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 452134
• 分子式: C26H39N5O3
• 平均质量: 469.61956
• 单一同位素质量: 469.30529013
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCCC1)N1CCOCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C26H39N5O3/c1-29(18-21-7-6-14-34-21)25(32)24-22-17-20(8-9-23(22)30(2)28-24)27-19-26(10-4-3-5-11-26)31-12-15-33-16-13-31/h6-7,14,20,27H,3-5,8-13,15-19H2,1-2H3
• InChIKey: ZPFLUHIWLSSMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-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): -1.034308
• LogD (pH = 7.4): 0.23217623
• Log P: 2.5481796
• 摩尔折射率: 144.0774 cm^3
• 极化性: 50.915516 Å^3
• 极化表面积: 75.77 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: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.49
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 7