methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 822306
• 分子式: C18H24N6OS2
• 平均质量: 404.55276
• 单一同位素质量: 404.14530142
• SMILES: n1(c(nnc1SC)CN(Cc1n(c2nccs2)ccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C18H24N6OS2/c1-22(11-14-5-3-8-23(14)17-19-7-10-27-17)13-16-20-21-18(26-2)24(16)12-15-6-4-9-25-15/h3,5,7-8,10,15H,4,6,9,11-13H2,1-2H3
• InChIKey: JCRBPBCHPDXGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1827142
• LogD (pH = 7.4): 2.7951593
• Log P: 2.8126552
• 摩尔折射率: 121.4065 cm^3
• 极化性: 42.021225 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.31
• LOG S: -4.18
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7