3-(4-methylphenyl)-N-{3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}propanamide

• ChemBase编号: 394655
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)CCCNC(=O)CCc1ccc(cc1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCCCn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-16-5-7-17(8-6-16)9-10-19(26)21-11-4-14-25-15-18(22-23-25)20(27)24-12-2-3-13-24/h5-8,15H,2-4,9-14H2,1H3,(H,21,26)
• InChIKey: RJTJFASQUIUWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-N-{3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}propanamide
• IUPAC传统名: 3-(4-methylphenyl)-N-{3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}propanamide
• 别名: 3-(4-methylphenyl)-N-{3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.403132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9840225
• LogD (pH = 7.4): 1.9840226
• Log P: 1.9840226
• 摩尔折射率: 115.9823 cm^3
• 极化性: 39.36961 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -5.09
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8