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

• ChemBase编号: 392979
• 分子式: C25H34FN5O2
• 平均质量: 455.5681632
• 单一同位素质量: 455.26965357
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2CCOCC2)CC1)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)N1CCOCC1)C)NCc1ccccc1F
• InChI: InChI=1S/C25H34FN5O2/c1-29-23-7-6-20(30-10-8-19(9-11-30)31-12-14-33-15-13-31)16-21(23)24(28-29)25(32)27-17-18-4-2-3-5-22(18)26/h2-5,19-20H,6-17H2,1H3,(H,27,32)
• InChIKey: UDVPBXJUVCJNNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6795542
• LogD (pH = 7.4): 0.6465533
• Log P: 2.0751293
• 摩尔折射率: 138.8291 cm^3
• 极化性: 48.189102 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.34
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5