N-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 739518
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-23(13-18-20-15-9-5-6-10-17(15)26-18)19(25)16-12-24(22-21-16)11-14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8,11,13H2,1H3
• InChIKey: VCDUBPFDZVDJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-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): 3.7561707
• LogD (pH = 7.4): 3.7562208
• Log P: 3.7562215
• 摩尔折射率: 112.5735 cm^3
• 极化性: 39.757626 Å^3
• 极化表面积: 63.91 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: 2.75
• LOG S: -4.24
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5