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

• ChemBase编号: 423834
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(COC1)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(C)COC1)CC2)C)NCc1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-21(12-28-13-21)11-24-15-7-8-18-16(9-15)19(25-26(18)2)20(27)23-10-14-5-3-4-6-17(14)22/h3-6,15,24H,7-13H2,1-2H3,(H,23,27)
• InChIKey: MTNJGXQYOKTXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-1-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-1-methyl-5-{[(3-methyl-3-oxetanyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0837487
• LogD (pH = 7.4): -0.09230028
• Log P: 2.1062407
• 摩尔折射率: 117.1904 cm^3
• 极化性: 40.037483 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.78
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6