1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 654744
• 分子式: C17H27N7S
• 平均质量: 361.50818
• 单一同位素质量: 361.2048649
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2sc(nn2)CC)CCC1)C
• Canonical SMILES: CCc1nnc(s1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H27N7S/c1-3-15-19-21-17(25-15)24-10-6-7-13(11-24)16-20-18-14(22(16)2)12-23-8-4-5-9-23/h13H,3-12H2,1-2H3
• InChIKey: XXNLSYKGGCKUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10426165
• LogD (pH = 7.4): 1.3094962
• Log P: 1.4779757
• 摩尔折射率: 103.92 cm^3
• 极化性: 37.70327 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.75
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5