methyl[(5-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: 741407
• 分子式: C21H27N5OS2
• 平均质量: 429.60198
• 单一同位素质量: 429.16570251
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1sc(cc1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H27N5OS2/c1-16-8-9-19(29-16)13-25(2)14-20-23-24-21(26(20)12-18-7-5-11-27-18)28-15-17-6-3-4-10-22-17/h3-4,6,8-10,18H,5,7,11-15H2,1-2H3
• InChIKey: PEDJHYDZFBYJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-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[(5-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-(5-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4047549
• LogD (pH = 7.4): 3.377255
• Log P: 3.4237735
• 摩尔折射率: 121.1222 cm^3
• 极化性: 46.021072 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -4.89
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9