2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 728389
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CN2CC(CC2)N(C)C)C)cc1
• Canonical SMILES: CN(C1CCN(C1)CC(=O)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C19H27N5O/c1-21(2)18-9-12-23(14-18)15-19(25)22(3)13-16-5-7-17(8-6-16)24-11-4-10-20-24/h4-8,10-11,18H,9,12-15H2,1-3H3
• InChIKey: WFADLXHBKUTOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[3-(dimethylamino)-1-pyrrolidinyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2276523
• LogD (pH = 7.4): -0.70454556
• Log P: 1.0857003
• 摩尔折射率: 101.2483 cm^3
• 极化性: 39.359737 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.31
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6