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

• ChemBase编号: 647235
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(occ2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccoc1C)Cn1cncc1
• InChI: InChI=1S/C19H24N6O2/c1-3-25-17(12-23-10-7-20-13-23)21-22-18(25)15-4-8-24(9-5-15)19(26)16-6-11-27-14(16)2/h6-7,10-11,13,15H,3-5,8-9,12H2,1-2H3
• InChIKey: LPQNYOAPWBHGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylfuran-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylfuran-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methyl-3-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.117247574
• LogD (pH = 7.4): 0.34751073
• Log P: 0.40821993
• 摩尔折射率: 103.4372 cm^3
• 极化性: 37.625904 Å^3
• 极化表面积: 81.98 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: 0.86
• LOG S: -2.62
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5