N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 493661
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(n2nccc2)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)n1cccn1)Cc1nccn1C
• InChI: InChI=1S/C18H21N5O/c1-3-10-22(14-17-19-9-12-21(17)2)18(24)15-6-4-7-16(13-15)23-11-5-8-20-23/h4-9,11-13H,3,10,14H2,1-2H3
• InChIKey: VHNKOTFLWYVSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-3-(pyrazol-1-yl)benzamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5905957
• LogD (pH = 7.4): 2.1215715
• Log P: 2.1392326
• 摩尔折射率: 94.3552 cm^3
• 极化性: 35.769543 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: 2.23
• LOG S: -3.46
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6