3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide

• ChemBase编号: 454522
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(cc([nH]1)CN(C(=O)CCn1c(ncc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-3-18-20-10-12-24(18)11-9-19(25)23(2)14-16-13-17(22-21-16)15-7-5-4-6-8-15/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,21,22)
• InChIKey: VVBOYKDBIJMLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.114798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2451075
• LogD (pH = 7.4): 2.0422502
• Log P: 2.239192
• 摩尔折射率: 98.3184 cm^3
• 极化性: 38.51886 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.53
• LOG S: -2.97
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7