(butan-2-yl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 447413
• 分子式: C17H22N4OS2
• 平均质量: 362.51278
• 单一同位素质量: 362.12350334
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(o1)Sc1nncn1C)Cc1cscc1)C
• InChI: InChI=1S/C17H22N4OS2/c1-4-13(2)21(9-14-7-8-23-11-14)10-15-5-6-16(22-15)24-17-19-18-12-20(17)3/h5-8,11-13H,4,9-10H2,1-3H3
• InChIKey: DCUZWSDXJVRDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: ({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0816079
• LogD (pH = 7.4): 2.8454738
• Log P: 3.8827546
• 摩尔折射率: 101.8798 cm^3
• 极化性: 38.376923 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.54
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8