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

• ChemBase编号: 676938
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCCN2CCCC2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCCN1CCCC1
• InChI: InChI=1S/C19H26N4O/c1-21(19(24)9-5-13-22-11-2-3-12-22)16-17-7-4-8-18(15-17)23-14-6-10-20-23/h4,6-8,10,14-15H,2-3,5,9,11-13,16H2,1H3
• InChIKey: LTOOJCJWUPECQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-1-yl)butanamide
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidin-1-yl)butanamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-4-(1-pyrrolidinyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3362118
• LogD (pH = 7.4): -0.05518609
• Log P: 2.0503254
• 摩尔折射率: 97.658 cm^3
• 极化性: 37.835846 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7