N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 775347
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)CO)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H29FN4O2/c1-26-20-7-6-17(27-10-8-15(14-28)9-11-27)12-18(20)21(25-26)22(29)24-13-16-4-2-3-5-19(16)23/h2-5,15,17,28H,6-14H2,1H3,(H,24,29)
• InChIKey: BDBKIRPONFSYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-5-[4-(hydroxymethyl)-1-piperidinyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.146266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80355
• LogD (pH = 7.4): 0.9527948
• Log P: 2.0454838
• 摩尔折射率: 122.8458 cm^3
• 极化性: 41.801674 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -5.04
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5