N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 327225
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(CC(CN(C(=O)c2ccc(c3nc[nH]n3)cc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-25(13-16-11-12-26(14-16)19-5-3-2-4-6-19)21(27)18-9-7-17(8-10-18)20-22-15-23-24-20/h2-10,15-16H,11-14H2,1H3,(H,22,23,24)
• InChIKey: IZGGIUXNQZIQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.441336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.143962
• LogD (pH = 7.4): 3.2895453
• Log P: 3.2956824
• 摩尔折射率: 119.2702 cm^3
• 极化性: 40.417988 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5