1-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 415975
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(nnn(c1)CC1CN(Cc2c(C)cccc2)CC1)c1nccs1
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C18H21N5S/c1-14-4-2-3-5-16(14)12-22-8-6-15(10-22)11-23-13-17(20-21-23)18-19-7-9-24-18/h2-5,7,9,13,15H,6,8,10-12H2,1H3
• InChIKey: QTODTDXWEMCGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• 别名: 1-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0054444545
• LogD (pH = 7.4): 1.1626617
• Log P: 3.411933
• 摩尔折射率: 118.4795 cm^3
• 极化性: 37.45857 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5