4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(thiophene-3-carbonyl)piperidine

• ChemBase编号: 522867
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cscc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(c1cscc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H21N7OS/c26-18(14-5-8-27-10-14)23-6-3-13(4-7-23)17-22-21-16(25(17)15-1-2-15)9-24-12-19-11-20-24/h5,8,10-13,15H,1-4,6-7,9H2
• InChIKey: HZNAMTPGMMTBSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59338903
• LogD (pH = 7.4): 0.59374154
• Log P: 0.593746
• 摩尔折射率: 115.5685 cm^3
• 极化性: 37.91645 Å^3
• 极化表面积: 81.73 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: -0.49
• LOG S: -2.89
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5