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

• ChemBase编号: 457437
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C23H29N5OS/c1-18-22(30-17-24-18)16-27(14-20-10-6-3-7-11-20)23(29)21-15-28(26-25-21)13-12-19-8-4-2-5-9-19/h3,6-7,10-11,15,17,19H,2,4-5,8-9,12-14,16H2,1H3
• InChIKey: HQVAOVZIDFSAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-cyclohexylethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-(2-cyclohexylethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-(2-cyclohexylethyl)-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): 4.556282
• LogD (pH = 7.4): 4.5565166
• Log P: 4.5565195
• 摩尔折射率: 131.0504 cm^3
• 极化性: 45.43305 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 4.32
• LOG S: -5.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8