N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 562983
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)c1n[nH]c(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H21N5O/c1-14-7-9-15(10-8-14)17-13-18(25-24-17)21(27)22-12-11-20-23-16-5-3-4-6-19(16)26(20)2/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: CJJVSXSOUSSPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.187526
• LogD (pH = 7.4): 3.3517616
• Log P: 3.3628309
• 摩尔折射率: 105.8496 cm^3
• 极化性: 42.081245 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.88
• LOG S: -4.28
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5