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

• ChemBase编号: 383995
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2oc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H24N6O/c1-14-5-6-16(25-14)11-23-8-3-4-15(10-23)18-21-20-17(22(18)2)12-24-9-7-19-13-24/h5-7,9,13,15H,3-4,8,10-12H2,1-2H3
• InChIKey: SUFDZRCYBDSWNL-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-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.704232
• LogD (pH = 7.4): -0.50865775
• Log P: 0.7707249
• 摩尔折射率: 98.083 cm^3
• 极化性: 36.195564 Å^3
• 极化表面积: 64.91 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: 1.1
• LOG S: -1.61
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5