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

• ChemBase编号: 363050
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(nnn(c1)C(c1ncccc1)CC)c1scc(c1)CN(C)C
• Canonical SMILES: CCC(n1nnc(c1)c1scc(c1)CN(C)C)c1ccccn1
• InChI: InChI=1S/C17H21N5S/c1-4-16(14-7-5-6-8-18-14)22-11-15(19-20-22)17-9-13(12-23-17)10-21(2)3/h5-9,11-12,16H,4,10H2,1-3H3
• InChIKey: QPPCEJNANPXKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{1-[1-(pyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{1-[1-(pyridin-2-yl)propyl]-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-{5-[1-(1-pyridin-2-ylpropyl)-1H-1,2,3-triazol-4-yl]-3-thienyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.622304
• LogD (pH = 7.4): 2.4192936
• Log P: 3.4514098
• 摩尔折射率: 104.4666 cm^3
• 极化性: 37.075375 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.09
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6