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

• ChemBase编号: 717765
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1CNC(=O)C(C)C)SCc1cccc(c1)C
• InChI: InChI=1S/C18H24N4OS/c1-5-9-22-16(11-19-17(23)13(2)3)20-21-18(22)24-12-15-8-6-7-14(4)10-15/h5-8,10,13H,1,9,11-12H2,2-4H3,(H,19,23)
• InChIKey: SSWLCSJMLTVYFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5571115
• LogD (pH = 7.4): 3.5571365
• Log P: 3.5571373
• 摩尔折射率: 101.6692 cm^3
• 极化性: 38.229515 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: 1.8
• LOG S: -5.1
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7