4-(5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 623675
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N6O2/c1-23-7-6-20-18(23)13-24-8-10-25(11-9-24)19(27)17-12-16(21-22-17)14-2-4-15(26)5-3-14/h2-7,12,26H,8-11,13H2,1H3,(H,21,22)
• InChIKey: KEYFTJRCVIPSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-[5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.134598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3773768
• LogD (pH = 7.4): 0.9470653
• Log P: 0.97489893
• 摩尔折射率: 103.081 cm^3
• 极化性: 39.69836 Å^3
• 极化表面积: 90.28 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: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.18
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4