N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 579210
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nc(cc1C)C)CCNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: O=C(NCCn1nc(cc1C)C)COCc1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H23N5O2/c1-12-4-5-15-16(8-12)21-17(20-15)10-25-11-18(24)19-6-7-23-14(3)9-13(2)22-23/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: FCWSKTOSSFSCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.39962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.063262
• LogD (pH = 7.4): 1.1754173
• Log P: 1.1770978
• 摩尔折射率: 106.4409 cm^3
• 极化性: 37.436188 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.65
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7