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

• ChemBase编号: 723489
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N6OS/c1-12-15(13(2)20-19-12)6-5-9-22(3)10-14-7-8-16(24-14)25-17-21-18-11-23(17)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,19,20)
• InChIKey: JBPBCALZIDTJLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7167712
• LogD (pH = 7.4): 1.0345334
• Log P: 2.1747525
• 摩尔折射率: 103.8672 cm^3
• 极化性: 38.148067 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.45
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 8