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

• ChemBase编号: 343694
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCCc1occc1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)NCCc1ccco1
• InChI: InChI=1S/C15H19N3O2/c1-10-4-5-13-12(9-10)14(18-17-13)15(19)16-7-6-11-3-2-8-20-11/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: TUAORNXCTIHNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-5-methyl-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): 1.7295105
• LogD (pH = 7.4): 1.7295694
• Log P: 1.729616
• 摩尔折射率: 77.0739 cm^3
• 极化性: 28.460443 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: 3.07
• LOG S: -4.3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4