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

• ChemBase编号: 656372
• 分子式: C18H24N8S
• 平均质量: 384.50176
• 单一同位素质量: 384.18446381
• SMILES: n1(c(nnc1C1CCN(c2sc(nn2)CC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H24N8S/c1-2-16-21-23-18(27-16)25-8-5-13(6-9-25)17-22-20-15(26(17)14-3-4-14)11-24-10-7-19-12-24/h7,10,12-14H,2-6,8-9,11H2,1H3
• InChIKey: OPFKHHPJESIANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7439477
• LogD (pH = 7.4): 1.2093997
• Log P: 1.2701178
• 摩尔折射率: 107.6656 cm^3
• 极化性: 38.85422 Å^3
• 极化表面积: 77.55 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: 0.04
• LOG S: -3.35
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6