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

• ChemBase编号: 651779
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1CNC(=O)C1CC1)SCc1cccc(c1)C
• InChI: InChI=1S/C18H22N4OS/c1-3-9-22-16(11-19-17(23)15-7-8-15)20-21-18(22)24-12-14-6-4-5-13(2)10-14/h3-6,10,15H,1,7-9,11-12H2,2H3,(H,19,23)
• InChIKey: YQFCYQHPLXBFAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.185593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0933857
• LogD (pH = 7.4): 3.0934105
• Log P: 3.0934114
• 摩尔折射率: 99.867 cm^3
• 极化性: 37.50069 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: 1.31
• LOG S: -4.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8