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

• ChemBase编号: 374465
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-23-14-10-6-5-9-13(14)16(22-23)17(24)19-11-15-20-21-18(25-15)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,24)
• InChIKey: HHPDXQKLYCOOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8814669
• LogD (pH = 7.4): 1.8814698
• Log P: 1.88147
• 摩尔折射率: 116.045 cm^3
• 极化性: 35.061485 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.33
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4