methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 320280
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: n1(c(nnc1SCc1ncccc1)CN(C/C(=C/c1ccccc1)/C)C)CC1OCCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C25H31N5OS/c1-20(15-21-9-4-3-5-10-21)16-29(2)18-24-27-28-25(30(24)17-23-12-8-14-31-23)32-19-22-11-6-7-13-26-22/h3-7,9-11,13,15,23H,8,12,14,16-19H2,1-2H3/b20-15+
• InChIKey: LNWALDDZDNOEDP-HMMYKYKNSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2E)-N,2-dimethyl-3-phenyl-N-{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6736045
• LogD (pH = 7.4): 3.668819
• Log P: 3.7183084
• 摩尔折射率: 133.7766 cm^3
• 极化性: 50.971016 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.24
• LOG S: -5.52
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 10