N-[(3-fluorophenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 567814
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1cc(F)ccc1)CCCC2
• Canonical SMILES: O=C(NCc1cccc(c1)F)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H20FN3O/c18-13-5-3-4-12(10-13)11-19-17(22)9-8-16-14-6-1-2-7-15(14)20-21-16/h3-5,10H,1-2,6-9,11H2,(H,19,22)(H,20,21)
• InChIKey: XIEQQPFENKEZAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.688252
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7337248
• LogD (pH = 7.4): 2.7339165
• Log P: 2.7339191
• 摩尔折射率: 84.2918 cm^3
• 极化性: 31.448612 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.7
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5