N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase编号: 489043
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(NCc1n[nH]c(c1)C(C)(C)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H22FN5O/c1-18(2,3)15-9-12(23-24-15)10-20-17(25)7-6-16-21-13-5-4-11(19)8-14(13)22-16/h4-5,8-9H,6-7,10H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: HFWOCXNTXVXTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.896026
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1047544
• LogD (pH = 7.4): 2.3379734
• Log P: 2.3420532
• 摩尔折射率: 93.559 cm^3
• 极化性: 36.55827 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.54
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6