N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 538898
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(CC(CN(C(=O)CCCc2c[nH]nc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c1-22(19(24)9-5-6-16-12-20-21-13-16)14-17-10-11-23(15-17)18-7-3-2-4-8-18/h2-4,7-8,12-13,17H,5-6,9-11,14-15H2,1H3,(H,20,21)
• InChIKey: XWHPPCKYYAQOKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2685783
• LogD (pH = 7.4): 2.417961
• Log P: 2.4202402
• 摩尔折射率: 97.9384 cm^3
• 极化性: 36.76512 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7