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

• ChemBase编号: 540495
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1n[nH]cc1)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)Cc1n[nH]cc1
• InChI: InChI=1S/C13H16N6OS/c1-18(7-10-5-6-14-16-10)8-11-3-4-12(20-11)21-13-17-15-9-19(13)2/h3-6,9H,7-8H2,1-2H3,(H,14,16)
• InChIKey: RCLFFLQPODGAGA-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)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: N-methyl-1-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.190946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31918553
• LogD (pH = 7.4): 1.1580333
• Log P: 1.1920631
• 摩尔折射率: 84.2478 cm^3
• 极化性: 31.033226 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.57
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6