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

• ChemBase编号: 358819
• 分子式: C27H30N6OS
• 平均质量: 486.6317
• 单一同位素质量: 486.22018061
• SMILES: n1(nc(c(c1C)CC(=O)NCc1n(c(nn1)SCc1cc(ccc1)C)CC=C)C)c1ccccc1
• Canonical SMILES: C=CCn1c(CNC(=O)Cc2c(C)nn(c2C)c2ccccc2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C27H30N6OS/c1-5-14-32-25(29-30-27(32)35-18-22-11-9-10-19(2)15-22)17-28-26(34)16-24-20(3)31-33(21(24)4)23-12-7-6-8-13-23/h5-13,15H,1,14,16-18H2,2-4H3,(H,28,34)
• InChIKey: VPPKFOYMKLAFHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5637774
• LogD (pH = 7.4): 4.564693
• Log P: 4.564705
• 摩尔折射率: 145.2926 cm^3
• 极化性: 54.749672 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: 2.76
• LOG S: -8.71
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10