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

• ChemBase编号: 422364
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1oc(Sc2n(cnn2)C)cc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C18H26N6OS/c1-12(2)24(10-16-13(3)21-23(6)14(16)4)9-15-7-8-17(25-15)26-18-20-19-11-22(18)5/h7-8,11-12H,9-10H2,1-6H3
• InChIKey: MEPIELYZQOWRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)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): 0.057988748
• LogD (pH = 7.4): 1.7899042
• Log P: 2.3385818
• 摩尔折射率: 118.8946 cm^3
• 极化性: 39.979668 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: 1.55
• LOG S: -2.24
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7