N-[(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 733591
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)C)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N4O/c1-14-4-5-19(8-15(14)2)23-13-18(10-21-23)12-22-7-6-17(11-22)9-20-16(3)24/h4-5,8,10,13,17H,6-7,9,11-12H2,1-3H3,(H,20,24)
• InChIKey: KBCLDALTMLRSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.647874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6131667
• LogD (pH = 7.4): 1.1579276
• Log P: 2.114917
• 摩尔折射率: 97.9886 cm^3
• 极化性: 37.676476 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5