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

• ChemBase编号: 767946
• 分子式: C25H26N6OS
• 平均质量: 458.57854
• 单一同位素质量: 458.18888048
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cn2nccc2)ccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cccc(c2)Cn2cccn2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C25H26N6OS/c1-3-12-31-23(28-29-25(31)33-18-21-9-4-7-19(2)14-21)16-26-24(32)22-10-5-8-20(15-22)17-30-13-6-11-27-30/h3-11,13-15H,1,12,16-18H2,2H3,(H,26,32)
• InChIKey: KWGJTXOFFZMGDV-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]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.734432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.319974
• LogD (pH = 7.4): 4.320121
• Log P: 4.3201227
• 摩尔折射率: 146.6543 cm^3
• 极化性: 50.242767 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -7.66
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10