N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide

• ChemBase编号: 852367
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)c2cc(ccc2)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)CNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C18H25N5O/c1-3-23-17(20-13-21-23)12-22-8-7-15(11-22)10-19-18(24)16-6-4-5-14(2)9-16/h4-6,9,13,15H,3,7-8,10-12H2,1-2H3,(H,19,24)
• InChIKey: ZGFLLHHONNJANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide
• IUPAC传统名: N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide
• 别名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.080584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15851745
• LogD (pH = 7.4): 1.4294447
• Log P: 1.5411664
• 摩尔折射率: 107.4093 cm^3
• 极化性: 35.89302 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6