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

• ChemBase编号: 833482
• 分子式: C18H24N8S
• 平均质量: 384.50176
• 单一同位素质量: 384.18446381
• SMILES: c1(n(c(nn1)C1CCN(c2sc(nn2)CC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H24N8S/c1-2-16-21-23-18(27-16)24-10-6-13(7-11-24)17-22-20-15(26(17)14-4-5-14)12-25-9-3-8-19-25/h3,8-9,13-14H,2,4-7,10-12H2,1H3
• InChIKey: FYCJFOCNKWNJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-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-(pyrazol-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-pyrazol-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): 1.5919377
• LogD (pH = 7.4): 1.5927613
• Log P: 1.5927718
• 摩尔折射率: 118.7175 cm^3
• 极化性: 38.84819 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: 0.42
• LOG S: -2.36
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6