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

• ChemBase编号: 760371
• 分子式: C17H25N9S
• 平均质量: 387.5057
• 单一同位素质量: 387.19536285
• SMILES: c1(n(c(nn1)C1CCN(c2sc(nn2)C(C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nnc(s1)C(C)C)Cn1cncn1
• InChI: InChI=1S/C17H25N9S/c1-4-26-14(9-25-11-18-10-19-25)20-21-15(26)13-5-7-24(8-6-13)17-23-22-16(27-17)12(2)3/h10-13H,4-9H2,1-3H3
• InChIKey: RGBKVDKRFLOYHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3395574
• LogD (pH = 7.4): 1.3404702
• Log P: 1.3404819
• 摩尔折射率: 120.0035 cm^3
• 极化性: 38.718655 Å^3
• 极化表面积: 90.44 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.58
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 6