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

• ChemBase编号: 415726
• 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)NCc1cc(F)ccc1)C(=O)NCc1ccncc1
• Canonical SMILES: Fc1cccc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H24FN5O/c1-28-20-6-5-18(25-14-16-3-2-4-17(23)11-16)12-19(20)21(27-28)22(29)26-13-15-7-9-24-10-8-15/h2-4,7-11,18,25H,5-6,12-14H2,1H3,(H,26,29)
• InChIKey: JCLAANNFSNDIBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82880604
• LogD (pH = 7.4): 0.6070533
• Log P: 2.3905761
• 摩尔折射率: 121.4645 cm^3
• 极化性: 41.37645 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: -5.29
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6