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

• ChemBase编号: 430653
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1n1cccn1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H20N6OS/c1-23(12-15-6-3-4-7-17(15)25-11-5-10-21-25)13-16-8-9-18(26-16)27-19-22-20-14-24(19)2/h3-11,14H,12-13H2,1-2H3
• InChIKey: YVTYFXZIVXZIHM-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){[2-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl){[2-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-N-[2-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4715728
• LogD (pH = 7.4): 2.2297845
• Log P: 2.8922257
• 摩尔折射率: 109.4443 cm^3
• 极化性: 41.26961 Å^3
• 极化表面积: 64.91 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: 3.16
• LOG S: -3.66
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7