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

• ChemBase编号: 780467
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)CCc1c([nH]nc1C)C)CC
• Canonical SMILES: CCN(C(=O)CCc1c(C)n[nH]c1C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H27N5O/c1-5-25(20(26)9-7-16-14(3)23-24-15(16)4)11-10-19-21-17-8-6-13(2)12-18(17)22-19/h6,8,12H,5,7,9-11H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: NQRIVUPRAFCGNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.078791
• LogD (pH = 7.4): 2.5120184
• Log P: 2.5222275
• 摩尔折射率: 104.3501 cm^3
• 极化性: 40.43564 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7