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

• ChemBase编号: 596323
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1(c(nnc1CNC(=O)CC)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1CNC(=O)CC)SCc1cccc(c1)C
• InChI: InChI=1S/C17H22N4OS/c1-4-9-21-15(11-18-16(22)5-2)19-20-17(21)23-12-14-8-6-7-13(3)10-14/h4,6-8,10H,1,5,9,11-12H2,2-3H3,(H,18,22)
• InChIKey: BOVHVZPJDRWVBV-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]propanamide
• IUPAC传统名: 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)propanamide

理论计算性质

JChem

• Acid pKa: 13.33232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0141253
• LogD (pH = 7.4): 3.0141504
• Log P: 3.014151
• 摩尔折射率: 97.0947 cm^3
• 极化性: 36.387566 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: 1.49
• LOG S: -4.68
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7