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

• ChemBase编号: 581171
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N[C@H]1CCN(C1)Cc1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4O/c1-14-18(15(2)22-21-14)8-9-19(24)20-17-10-11-23(13-17)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,20,24)(H,21,22)/t17-/m0/s1
• InChIKey: LDZPFNWUAASEHL-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9063793
• LogD (pH = 7.4): 0.8696305
• Log P: 1.7987312
• 摩尔折射率: 97.3124 cm^3
• 极化性: 36.990723 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.78
• LOG S: -3.1
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6