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

• ChemBase编号: 449761
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n(cc(c1)CCN(C(=O)CN1CC(CC1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-21(10-8-16-12-20-22(2)13-16)19(24)15-23-11-9-18(14-23)17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14-15H2,1-2H3
• InChIKey: PWXCBQXZCQPADO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8760031
• LogD (pH = 7.4): 0.89418066
• Log P: 1.6541309
• 摩尔折射率: 108.0669 cm^3
• 极化性: 36.99365 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6