{1-[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 593449
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(oc(c1)C)C)c1nc(N2CCC(C(c3n(ccn3)C)O)CC2)nnc1
• Canonical SMILES: Cc1oc(c(c1)c1cnnc(n1)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C19H24N6O2/c1-12-10-15(13(2)27-12)16-11-21-23-19(22-16)25-7-4-14(5-8-25)17(26)18-20-6-9-24(18)3/h6,9-11,14,17,26H,4-5,7-8H2,1-3H3
• InChIKey: SHGUPRSLBOUBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[5-(2,5-dimethyl-3-furyl)-1,2,4-triazin-3-yl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95977753
• LogD (pH = 7.4): 1.3146715
• Log P: 1.3227015
• 摩尔折射率: 104.6159 cm^3
• 极化性: 39.266163 Å^3
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -4.93
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 4