N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidin-1-yl)butanamide

• ChemBase编号: 665043
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(ncc(c1)CN(C(=O)C(N1CCCC1)CC)C)c1ccccc1
• Canonical SMILES: CCC(C(=O)N(Cc1cnn(c1)c1ccccc1)C)N1CCCC1
• InChI: InChI=1S/C19H26N4O/c1-3-18(22-11-7-8-12-22)19(24)21(2)14-16-13-20-23(15-16)17-9-5-4-6-10-17/h4-6,9-10,13,15,18H,3,7-8,11-12,14H2,1-2H3
• InChIKey: ZNURNFGUTYQZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidin-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-yl)butanamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(1-pyrrolidinyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24512184
• LogD (pH = 7.4): 1.5090047
• Log P: 2.615938
• 摩尔折射率: 97.2215 cm^3
• 极化性: 37.836143 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: 2.22
• LOG S: -3.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6