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

• ChemBase编号: 736834
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1[nH]c(c(c1CCC(=O)N(CC1CN(c2ccccc2)CC1)C)C)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H28N4O/c1-15-16(2)21-22-19(15)9-10-20(25)23(3)13-17-11-12-24(14-17)18-7-5-4-6-8-18/h4-8,17H,9-14H2,1-3H3,(H,21,22)
• InChIKey: FLONLUCUWQZFGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.410813
• LogD (pH = 7.4): 2.5602896
• Log P: 2.56257
• 摩尔折射率: 103.1045 cm^3
• 极化性: 38.450546 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6