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

• ChemBase编号: 778854
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(ncc(c1)CN(C(=O)CN1CC(CC1)N(C)C)C)c1ccccc1
• Canonical SMILES: CN(C1CCN(C1)CC(=O)N(Cc1cnn(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H27N5O/c1-21(2)18-9-10-23(14-18)15-19(25)22(3)12-16-11-20-24(13-16)17-7-5-4-6-8-17/h4-8,11,13,18H,9-10,12,14-15H2,1-3H3
• InChIKey: TVLLQHNSKCVZHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2146618
• LogD (pH = 7.4): -0.6944551
• Log P: 1.0857003
• 摩尔折射率: 101.2483 cm^3
• 极化性: 39.360306 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