N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 677214
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(n(nc1)C)C)CNC(=O)CN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(C1)c1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C18H24N4O/c1-14-17(11-20-21(14)2)10-19-18(23)13-22-9-8-16(12-22)15-6-4-3-5-7-15/h3-7,11,16H,8-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: BVCYZXXAVHZXPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.389781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9058275
• LogD (pH = 7.4): 0.8177511
• Log P: 1.341355
• 摩尔折射率: 103.5649 cm^3
• 极化性: 35.06959 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: 1.48
• LOG S: -2.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5