dimethyl[1-(5-methylfuran-2-yl)-2-{4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl]amine

• ChemBase编号: 618334
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c2nnn(c2)CC(c2oc(cc2)C)N(C)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)Cn1nnc(c1)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)23-9-14(8-18-23)15-10-22(20-19-15)11-16(21(4)5)17-7-6-13(3)24-17/h6-10,12,16H,11H2,1-5H3
• InChIKey: RNSGONBHBYFYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(5-methylfuran-2-yl)-2-{4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl]amine
• IUPAC传统名: {2-[4-(1-isopropylpyrazol-4-yl)-1,2,3-triazol-1-yl]-1-(5-methylfuran-2-yl)ethyl}dimethylamine
• 别名: 2-[4-(1-isopropyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]-N,N-dimethyl-1-(5-methyl-2-furyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0011990162
• LogD (pH = 7.4): 1.7407343
• Log P: 2.3172414
• 摩尔折射率: 115.9959 cm^3
• 极化性: 36.50599 Å^3
• 极化表面积: 64.91 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: 0
• Log P: 2.17
• LOG S: -2.44
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6