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

• ChemBase编号: 717047
• 分子式: C16H26N6OS
• 平均质量: 350.48224
• 单一同位素质量: 350.18888048
• SMILES: n1(c(nnc1SC)CN(Cc1c(n(nc1)C)C)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H26N6OS/c1-12-13(8-17-21(12)3)9-20(2)11-15-18-19-16(24-4)22(15)10-14-6-5-7-23-14/h8,14H,5-7,9-11H2,1-4H3
• InChIKey: HXMQERQLJUBKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7864612
• LogD (pH = 7.4): 1.2063901
• Log P: 1.2155141
• 摩尔折射率: 111.148 cm^3
• 极化性: 37.25414 Å^3
• 极化表面积: 61.0 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: 7
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.98
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6