[(5-{1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 461058
• 分子式: C14H18N6S2
• 平均质量: 334.46292
• 单一同位素质量: 334.10343661
• SMILES: c1(nnn(c1)Cc1nnc(s1)CC)c1scc(c1)CN(C)C
• Canonical SMILES: CCc1nnc(s1)Cn1nnc(c1)c1scc(c1)CN(C)C
• InChI: InChI=1S/C14H18N6S2/c1-4-13-16-17-14(22-13)8-20-7-11(15-18-20)12-5-10(9-21-12)6-19(2)3/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: SNBATBQOZYDTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6281126
• LogD (pH = 7.4): 1.1363226
• Log P: 2.1681368
• 摩尔折射率: 101.8536 cm^3
• 极化性: 34.812393 Å^3
• 极化表面积: 59.73 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: 1.44
• LOG S: -1.86
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6