N-benzyl-1-(cyclohexylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 555989
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H27N5OS/c1-17-21(29-16-23-17)15-26(12-18-8-4-2-5-9-18)22(28)20-14-27(25-24-20)13-19-10-6-3-7-11-19/h2,4-5,8-9,14,16,19H,3,6-7,10-13,15H2,1H3
• InChIKey: ZGLHFFZUEUWZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(cyclohexylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-(cyclohexylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-(cyclohexylmethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1896667
• LogD (pH = 7.4): 4.189902
• Log P: 4.1899047
• 摩尔折射率: 126.3724 cm^3
• 极化性: 43.59456 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.77
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7