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

• ChemBase编号: 694938
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2cc(O)ccc2)CCC1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H26N6O/c1-15-21-8-10-26(15)14-19-22-23-20(24(19)2)17-6-4-9-25(13-17)12-16-5-3-7-18(27)11-16/h3,5,7-8,10-11,17,27H,4,6,9,12-14H2,1-2H3
• InChIKey: YOJWFUHNBWWJHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.481569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5139
• LogD (pH = 7.4): 0.020214465
• Log P: 1.0660118
• 摩尔折射率: 106.964 cm^3
• 极化性: 39.922546 Å^3
• 极化表面积: 72.0 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: 1
• Log P: 0.83
• LOG S: -0.99
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5