3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 679469
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCn2c(ncc2)CC)C)cc1
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H23N5O/c1-3-18-20-11-14-23(18)13-9-19(25)22(2)15-16-5-7-17(8-6-16)24-12-4-10-21-24/h4-8,10-12,14H,3,9,13,15H2,1-2H3
• InChIKey: STKGPGZXDBMXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0737375
• LogD (pH = 7.4): 1.8708088
• Log P: 2.0677497
• 摩尔折射率: 98.351 cm^3
• 极化性: 37.831448 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.42
• LOG S: -2.87
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7