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

• ChemBase编号: 581718
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H26N6S/c1-15-2-5-18(27-15)12-24-9-6-16(7-10-24)20-23-22-19(26(20)17-3-4-17)13-25-11-8-21-14-25/h2,5,8,11,14,16-17H,3-4,6-7,9-10,12-13H2,1H3
• InChIKey: ZJZHSQCDDQWDMU-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-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3080441
• LogD (pH = 7.4): 0.78209925
• Log P: 2.379316
• 摩尔折射率: 109.8538 cm^3
• 极化性: 40.928814 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.26
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6