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

• ChemBase编号: 330161
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(CC(CN(C(=O)CCn2ncnc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCn1cncn1
• InChI: InChI=1S/C17H23N5O/c1-20(17(23)8-10-22-14-18-13-19-22)11-15-7-9-21(12-15)16-5-3-2-4-6-16/h2-6,13-15H,7-12H2,1H3
• InChIKey: OUSHYUQLAZOMBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8937459
• LogD (pH = 7.4): 1.0432265
• Log P: 1.045507
• 摩尔折射率: 102.6029 cm^3
• 极化性: 34.044716 Å^3
• 极化表面积: 54.26 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: 0.29
• LOG S: -3.04
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6