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

• ChemBase编号: 640706
• 分子式: C27H41N5O2
• 平均质量: 467.64674
• 单一同位素质量: 467.32602558
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCCCC2)CCCCC1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1nn(c2c1CC(NCC1(CCCCC1)N1CCCCC1)CC2)C
• InChI: InChI=1S/C27H41N5O2/c1-20-9-11-22(34-20)18-28-26(33)25-23-17-21(10-12-24(23)31(2)30-25)29-19-27(13-5-3-6-14-27)32-15-7-4-8-16-32/h9,11,21,29H,3-8,10,12-19H2,1-2H3,(H,28,33)
• InChIKey: HNTSFVSHRYMDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-furyl)methyl]-5-({[1-(1-piperidinyl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7233969
• LogD (pH = 7.4): 0.624007
• Log P: 3.5929315
• 摩尔折射率: 147.3979 cm^3
• 极化性: 51.977936 Å^3
• 极化表面积: 75.33 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: 2
• Log P: 4.83
• LOG S: -5.92
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 7