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

• ChemBase编号: 788536
• 分子式: C23H30FN5O2
• 平均质量: 427.5150032
• 单一同位素质量: 427.23835345
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCN1C(=O)CCC1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCCCN1CCCC1=O)CC2)C
• InChI: InChI=1S/C23H30FN5O2/c1-28-20-10-9-18(25-11-3-13-29-12-2-4-21(29)30)14-19(20)22(27-28)23(31)26-15-16-5-7-17(24)8-6-16/h5-8,18,25H,2-4,9-15H2,1H3,(H,26,31)
• InChIKey: YJUVUUPYIUNCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-5-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-methyl-5-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-1-methyl-5-{[3-(2-oxo-1-pyrrolidinyl)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: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7745686
• LogD (pH = 7.4): -0.7891696
• Log P: 1.4162772
• 摩尔折射率: 129.0598 cm^3
• 极化性: 44.24394 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -4.53
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8