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

• ChemBase编号: 750782
• 分子式: C24H34FN5O2
• 平均质量: 443.5574632
• 单一同位素质量: 443.26965357
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCC(N1CCOCC1)(C)C)CC2)C
• InChI: InChI=1S/C24H34FN5O2/c1-24(2,30-10-12-32-13-11-30)16-27-19-8-9-21-20(14-19)22(28-29(21)3)23(31)26-15-17-4-6-18(25)7-5-17/h4-7,19,27H,8-16H2,1-3H3,(H,26,31)
• InChIKey: DPGXBSVAZVIEQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92323834
• LogD (pH = 7.4): 0.14427884
• Log P: 2.3810713
• 摩尔折射率: 135.1594 cm^3
• 极化性: 47.074017 Å^3
• 极化表面积: 71.42 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: 2.85
• LOG S: -4.2
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7