N-methyl-3-(1H-pyrazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 596176
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C(=O)(CC(n1nccc1)C)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CC(n1cccn1)C
• InChI: InChI=1S/C18H21N5O/c1-15(22-11-3-9-19-22)13-18(24)21(2)14-16-5-7-17(8-6-16)23-12-4-10-20-23/h3-12,15H,13-14H2,1-2H3
• InChIKey: PITLCPVDYKQPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1H-pyrazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: N-methyl-3-(pyrazol-1-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: N-methyl-3-(1H-pyrazol-1-yl)-N-[4-(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): 1.9831947
• LogD (pH = 7.4): 1.9833758
• Log P: 1.983378
• 摩尔折射率: 104.7541 cm^3
• 极化性: 36.06093 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: 1.53
• LOG S: -2.87
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6