2-cyclopentyl-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 743811
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CC2CCCC2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CC1CCCC1
• InChI: InChI=1S/C18H23N3O/c1-20(18(22)13-15-5-2-3-6-15)14-16-7-9-17(10-8-16)21-12-4-11-19-21/h4,7-12,15H,2-3,5-6,13-14H2,1H3
• InChIKey: LHCXURISARZRCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-cyclopentyl-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0848331
• LogD (pH = 7.4): 3.0848897
• Log P: 3.0848904
• 摩尔折射率: 88.4099 cm^3
• 极化性: 34.466915 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.89
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5