1-methyl-4-({2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-4-ol

• ChemBase编号: 473513
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2n(CC3(CCN(CC3)C)O)ccn2)c(n2nccc2)ccc(c1)C
• Canonical SMILES: CN1CCC(CC1)(O)Cn1ccnc1c1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C20H25N5O/c1-16-4-5-18(25-10-3-8-22-25)17(14-16)19-21-9-13-24(19)15-20(26)6-11-23(2)12-7-20/h3-5,8-10,13-14,26H,6-7,11-12,15H2,1-2H3
• InChIKey: ROZRQUHUVOPMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-methyl-4-({2-[5-methyl-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}methyl)piperidin-4-ol
• 别名: 1-methyl-4-({2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.24951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5439856
• LogD (pH = 7.4): 0.57942414
• Log P: 1.9629349
• 摩尔折射率: 114.047 cm^3
• 极化性: 40.493244 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.31
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 4