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

• ChemBase编号: 503993
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(cnnc1)c1ccc(C(=O)N(CC2CN(c3ccccc3)CC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-24(13-17-11-12-25(14-17)19-5-3-2-4-6-19)21(27)18-7-9-20(10-8-18)26-15-22-23-16-26/h2-10,15-17H,11-14H2,1H3
• InChIKey: AVLVUAXZHUKQMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8978165
• LogD (pH = 7.4): 2.047187
• Log P: 2.0494661
• 摩尔折射率: 119.1622 cm^3
• 极化性: 40.423035 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.35
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5