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

• ChemBase编号: 847535
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C22H22N4O3S/c1-3-9-26-20(24-25-22(26)30-13-16-6-4-5-15(2)10-16)12-23-21(27)17-7-8-18-19(11-17)29-14-28-18/h3-8,10-11H,1,9,12-14H2,2H3,(H,23,27)
• InChIKey: AWYTVMMCABREHP-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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7909973
• LogD (pH = 7.4): 3.7910228
• Log P: 3.791023
• 摩尔折射率: 118.9052 cm^3
• 极化性: 44.55386 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.9
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8