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

• ChemBase编号: 528896
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nnn(c1)CC)NC(=O)c1cc(CN2CC(N(C(=O)C)C)CC2)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1cccc(c1)CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C19H26N6O2/c1-4-25-13-18(21-22-25)20-19(27)16-7-5-6-15(10-16)11-24-9-8-17(12-24)23(3)14(2)26/h5-7,10,13,17H,4,8-9,11-12H2,1-3H3,(H,20,27)
• InChIKey: OUEZXSRTFMKPPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8746138
• LogD (pH = 7.4): 0.7948419
• Log P: 1.1985178
• 摩尔折射率: 117.3136 cm^3
• 极化性: 39.226826 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.59
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6