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

• ChemBase编号: 543090
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nocc1)C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F)Cc1ccon1
• InChI: InChI=1S/C21H24FN5O2/c1-26(13-16-9-10-29-25-16)17-7-8-19-18(11-17)20(24-27(19)2)21(28)23-12-14-3-5-15(22)6-4-14/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,23,28)
• InChIKey: PQYFDWSAEASLLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6233671
• LogD (pH = 7.4): 2.17626
• Log P: 2.4373138
• 摩尔折射率: 119.8359 cm^3
• 极化性: 40.147556 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: 2.13
• LOG S: -4.86
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6