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

• ChemBase编号: 536980
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)C2(CCCC2)c2ccc(cc2)OC)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C27H32N4O2S/c1-4-16-31-24(29-30-26(31)34-19-21-9-7-8-20(2)17-21)18-28-25(32)27(14-5-6-15-27)22-10-12-23(33-3)13-11-22/h4,7-13,17H,1,5-6,14-16,18-19H2,2-3H3,(H,28,32)
• InChIKey: OEKVHHAVQIUVBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.039686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.51467
• LogD (pH = 7.4): 5.5146947
• Log P: 5.5146956
• 摩尔折射率: 140.1282 cm^3
• 极化性: 53.29664 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -7.11
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9