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

• ChemBase编号: 669680
• 分子式: C17H24N8S
• 平均质量: 372.49106
• 单一同位素质量: 372.18446381
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2sc(nn2)C(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nnc(s1)C(C)C)Cn1cncc1
• InChI: InChI=1S/C17H24N8S/c1-12(2)16-21-22-17(26-16)25-7-4-5-13(9-25)15-20-19-14(23(15)3)10-24-8-6-18-11-24/h6,8,11-13H,4-5,7,9-10H2,1-3H3
• InChIKey: YNXBJQQPYPWGQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 104.8749 cm^3
• 极化性: 37.738365 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.97734374
• LogD (pH = 7.4): 1.4427295
• Log P: 1.5034469

Provided by Chembridge

• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.31