5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 334054
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCc1ccc3c(c1)OCO3)CC2)C
• InChI: InChI=1S/C24H25FN4O3/c1-29-20-8-7-18(26-13-16-4-9-21-22(10-16)32-14-31-21)11-19(20)23(28-29)24(30)27-12-15-2-5-17(25)6-3-15/h2-6,9-10,18,26H,7-8,11-14H2,1H3,(H,27,30)
• InChIKey: UVPMTMNRJBPDCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12077643
• LogD (pH = 7.4): 1.4459246
• Log P: 3.231482
• 摩尔折射率: 129.3883 cm^3
• 极化性: 44.764977 Å^3
• 极化表面积: 77.41 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: 6
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.46
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6