N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclohexyl-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 357301
• 分子式: C19H21ClN4OS
• 平均质量: 388.91424
• 单一同位素质量: 388.11245999
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1c(c2c(s1)cccc2)Cl)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C19H21ClN4OS/c1-23(12-17-18(20)14-9-5-6-10-16(14)26-17)19(25)15-11-24(22-21-15)13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3
• InChIKey: DEITXNIRGCRIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclohexyl-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclohexyl-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-1-cyclohexyl-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8403254
• LogD (pH = 7.4): 4.8403254
• Log P: 4.8403254
• 摩尔折射率: 115.374 cm^3
• 极化性: 40.685062 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4