{4-[(2-chlorophenyl)methyl]-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl}methanol

• ChemBase编号: 425882
• 分子式: C22H25ClN4O2
• 平均质量: 412.9125
• 单一同位素质量: 412.16660374
• SMILES: c12n(nc(c1)C(=O)N1CCC(Cc3c(Cl)cccc3)(CC1)CO)c(cc(n2)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1nn2c(c1)nc(cc2C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H25ClN4O2/c1-15-11-16(2)27-20(24-15)12-19(25-27)21(29)26-9-7-22(14-28,8-10-26)13-17-5-3-4-6-18(17)23/h3-6,11-12,28H,7-10,13-14H2,1-2H3
• InChIKey: SCOFTTIUBVPZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0068212
• LogD (pH = 7.4): 3.0068252
• Log P: 3.0068254
• 摩尔折射率: 124.4558 cm^3
• 极化性: 42.940613 Å^3
• 极化表面积: 70.73 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: 1
• Log P: 3.01
• LOG S: -5.36
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4