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

• ChemBase编号: 654096
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H23N5OS/c1-13-7-8-19-15(9-13)10-14(2)22(3)11-16-5-6-17(24-16)25-18-21-20-12-23(18)4/h5-9,12,14H,10-11H2,1-4H3
• InChIKey: WOVMTYPRPUAWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.04644833
• LogD (pH = 7.4): 1.7484771
• Log P: 2.837216
• 摩尔折射率: 102.5629 cm^3
• 极化性: 38.668503 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.03
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7