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

• ChemBase编号: 746015
• 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)NCc1c(F)cccc1
• Canonical SMILES: O=C1CCCN1CCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H30FN5O2/c1-28-20-10-9-17(25-11-5-13-29-12-4-8-21(29)30)14-18(20)22(27-28)23(31)26-15-16-6-2-3-7-19(16)24/h2-3,6-7,17,25H,4-5,8-15H2,1H3,(H,26,31)
• InChIKey: VLWFADABACAJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-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-[(2-fluorophenyl)methyl]-1-methyl-5-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-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: 14.167713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7745684
• LogD (pH = 7.4): -0.7891688
• Log P: 1.4162772
• 摩尔折射率: 129.0598 cm^3
• 极化性: 44.243793 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: -4.39
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8