N-[2-(2-fluorophenoxy)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 739634
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1[nH]c2c(c1CCC(=O)NCCOc1c(F)cccc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCOc1ccccc1F
• InChI: InChI=1S/C18H22FN3O2/c19-14-6-2-4-8-17(14)24-12-11-20-18(23)10-9-16-13-5-1-3-7-15(13)21-22-16/h2,4,6,8H,1,3,5,7,9-12H2,(H,20,23)(H,21,22)
• InChIKey: UFMPQFRSVLUXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.68426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6533015
• LogD (pH = 7.4): 2.6534932
• Log P: 2.6534956
• 摩尔折射率: 90.2314 cm^3
• 极化性: 33.990993 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.99
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7