N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 638549
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2nc3c([nH]2)cccc3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-15-13-16(2)27(26-15)14-17-7-9-18(10-8-17)22(28)23-12-11-21-24-19-5-3-4-6-20(19)25-21/h3-10,13H,11-12,14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: QASGBHMSBGESLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.805551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.622263
• LogD (pH = 7.4): 2.8478565
• Log P: 2.8517373
• 摩尔折射率: 120.8398 cm^3
• 极化性: 42.44848 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.93
• LOG S: -4.42
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6