N,N-diethyl-2-{3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 788602
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1n(CC(=O)N(CC)CC)ccc1c1cc(c2n(ccn2)C)ccc1
• Canonical SMILES: CCN(C(=O)Cn1ccc(n1)c1cccc(c1)c1nccn1C)CC
• InChI: InChI=1S/C19H23N5O/c1-4-23(5-2)18(25)14-24-11-9-17(21-24)15-7-6-8-16(13-15)19-20-10-12-22(19)3/h6-13H,4-5,14H2,1-3H3
• InChIKey: IIFJJDMJWHFJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{3-[3-(1-methylimidazol-2-yl)phenyl]pyrazol-1-yl}acetamide
• 别名: N,N-diethyl-2-{3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7961677
• LogD (pH = 7.4): 2.3743727
• Log P: 2.3961666
• 摩尔折射率: 119.8761 cm^3
• 极化性: 39.203583 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.13
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6