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

• ChemBase编号: 849961
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccncc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(CC2)NCc1ccncc1)C
• InChI: InChI=1S/C22H24FN5O/c1-28-20-7-6-18(25-13-16-8-10-24-11-9-16)12-19(20)21(27-28)22(29)26-14-15-2-4-17(23)5-3-15/h2-5,8-11,18,25H,6-7,12-14H2,1H3,(H,26,29)
• InChIKey: QLHHACWCQUWKPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.70228994
• LogD (pH = 7.4): 0.6693304
• Log P: 2.3905761
• 摩尔折射率: 121.4645 cm^3
• 极化性: 41.37646 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -5.3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6