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

• ChemBase编号: 695210
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H19N3O2/c1-10-6-7-11(20-10)8-9-16-15(19)14-12-4-2-3-5-13(12)17-18-14/h6-7H,2-5,8-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: ASDCUPWTCXPHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: 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: 11.44334
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6420519
• LogD (pH = 7.4): 1.6421186
• Log P: 1.6421583
• 摩尔折射率: 77.675 cm^3
• 极化性: 28.38665 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: 3.05
• LOG S: -4.59
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4