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

• ChemBase编号: 544983
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c12c(nn(c1CCC(C2)N(Cc1onc(c1)C)C)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F)Cc1onc(c1)C
• InChI: InChI=1S/C22H26FN5O2/c1-14-10-17(30-26-14)13-27(2)16-8-9-20-18(11-16)21(25-28(20)3)22(29)24-12-15-6-4-5-7-19(15)23/h4-7,10,16H,8-9,11-13H2,1-3H3,(H,24,29)
• InChIKey: NFHFZCLGOKQDHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09865446
• LogD (pH = 7.4): 1.669463
• Log P: 2.4072132
• 摩尔折射率: 124.8271 cm^3
• 极化性: 41.902855 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.4
• LOG S: -5.36
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6