N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 827361
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(n[nH]c1C)CCC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H25N5O/c1-14-19-17(21-20-14)8-9-18(24)22(2)12-15-10-11-23(13-15)16-6-4-3-5-7-16/h3-7,15H,8-13H2,1-2H3,(H,19,20,21)
• InChIKey: TVLJWZKPDIZIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.131298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7634302
• LogD (pH = 7.4): 1.9058096
• Log P: 1.9158599
• 摩尔折射率: 96.5613 cm^3
• 极化性: 35.80555 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.68
• LOG S: -2.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6