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

• ChemBase编号: 457034
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2oc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H26N6O/c1-14-6-7-17(26-14)12-24-9-4-5-16(11-24)19-22-21-18(23(19)3)13-25-10-8-20-15(25)2/h6-8,10,16H,4-5,9,11-13H2,1-3H3
• InChIKey: XMBWWFBFMMKSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 1-[(5-methyl-2-furyl)methyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0624204
• LogD (pH = 7.4): -0.54748565
• Log P: 0.89378965
• 摩尔折射率: 102.5237 cm^3
• 极化性: 37.957146 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: 1.18
• LOG S: -1.78
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5