N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)cyclopropanecarboxamide

• ChemBase编号: 489496
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C1CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4OS/c1-26-20(24-25-22(26)28-15-17-10-6-3-7-11-17)19(23-21(27)18-12-13-18)14-16-8-4-2-5-9-16/h2,4-5,8-9,17-19H,3,6-7,10-15H2,1H3,(H,23,27)
• InChIKey: RCJOFHVOEQUFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)cyclopropanecarboxamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)cyclopropanecarboxamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.858706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.463615
• LogD (pH = 7.4): 4.4636393
• Log P: 4.463641
• 摩尔折射率: 115.9084 cm^3
• 极化性: 44.378128 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8