N-methyl-2-(1H-pyrazol-1-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 711362
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CCC(C(=O)N(Cc1ccccc1n1cccn1)C)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-3-16(22-12-6-10-19-22)18(24)21(2)14-15-8-4-5-9-17(15)23-13-7-11-20-23/h4-13,16H,3,14H2,1-2H3
• InChIKey: ZIMCDPXBYSBWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1H-pyrazol-1-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: N-methyl-2-(pyrazol-1-yl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: N-methyl-2-(1H-pyrazol-1-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4209156
• LogD (pH = 7.4): 2.4210749
• Log P: 2.421077
• 摩尔折射率: 104.6538 cm^3
• 极化性: 36.061813 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: 1.99
• LOG S: -3.26
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6