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

• ChemBase编号: 667078
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CCC(c1oc(cc1)C)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C20H27N5OS/c1-15(18-6-5-16(2)26-18)9-12-24(3)13-19-22-23-20(25(19)4)27-14-17-7-10-21-11-8-17/h5-8,10-11,15H,9,12-14H2,1-4H3
• InChIKey: QINQASAXZFPFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[3-(5-methylfuran-2-yl)butyl]amine
• IUPAC传统名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)[3-(5-methylfuran-2-yl)butyl]amine
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1307526
• LogD (pH = 7.4): 2.620597
• Log P: 2.7746296
• 摩尔折射率: 112.8673 cm^3
• 极化性: 42.35103 Å^3
• 极化表面积: 59.98 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: 1.77
• LOG S: -4.75
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9