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

• ChemBase编号: 332911
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c2c([nH]c1CCNC(=O)c1ccc(c3n[nH]cc3)cc1)ccc(c2C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H21N5O/c1-13-3-8-18-20(14(13)2)25-19(24-18)10-11-22-21(27)16-6-4-15(5-7-16)17-9-12-23-26-17/h3-9,12H,10-11H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)
• InChIKey: JIEHUGZVIHWRQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.574931
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.086474
• LogD (pH = 7.4): 3.711553
• Log P: 3.7325752
• 摩尔折射率: 106.1166 cm^3
• 极化性: 42.079346 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 3.27
• LOG S: -4.61
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5