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

• ChemBase编号: 638092
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H17N3O2/c1-9-6-7-10(19-9)8-15-14(18)13-11-4-2-3-5-12(11)16-17-13/h6-7H,2-5,8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: KAOLBGHHONSLGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.416264
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5820932
• LogD (pH = 7.4): 1.5821564
• Log P: 1.5821985
• 摩尔折射率: 72.8096 cm^3
• 极化性: 26.551348 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.13
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3