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

• ChemBase编号: 679763
• 分子式: C21H27N5OS2
• 平均质量: 429.60198
• 单一同位素质量: 429.16570251
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1c(ccs1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1sccc1C)Cc1nnc(n1CC1CCCO1)SCc1ccccn1
• InChI: InChI=1S/C21H27N5OS2/c1-16-8-11-28-19(16)13-25(2)14-20-23-24-21(26(20)12-18-7-5-10-27-18)29-15-17-6-3-4-9-22-17/h3-4,6,8-9,11,18H,5,7,10,12-15H2,1-2H3
• InChIKey: ZGJAZCYJZWJMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylthiophen-2-yl)methyl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylthiophen-2-yl)methyl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-2-thienyl)-N-{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 极化性: 46.01758 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.180706
• LogD (pH = 7.4): 3.2334728
• Log P: 3.2913342
• 摩尔折射率: 121.1071 cm^3

Provided by Chembridge

• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -4.47