N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine

• ChemBase编号: 850526
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: Cc1ccsc1CN(C1CCCC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H24N4OS2/c1-14-9-10-25-17(14)12-23(15-5-3-4-6-15)11-16-7-8-18(24-16)26-19-21-20-13-22(19)2/h7-10,13,15H,3-6,11-12H2,1-2H3
• InChIKey: NUBZNWPHPTVWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• IUPAC传统名: N-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• 别名: N-[(3-methyl-2-thienyl)methyl]-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3718551
• LogD (pH = 7.4): 2.9512894
• Log P: 4.587412
• 摩尔折射率: 109.4269 cm^3
• 极化性: 41.249874 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.2
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7