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

• ChemBase编号: 592310
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H21N3O2/c1-10-3-6-14-13(9-10)15(19-18-14)16(20)17-8-7-12-5-4-11(2)21-12/h4-5,10H,3,6-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: MTWIAEFSLNQEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.370565
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9290719
• LogD (pH = 7.4): 1.9291307
• Log P: 1.9291774
• 摩尔折射率: 82.2236 cm^3
• 极化性: 30.221712 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -5.07
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4