(3S,4S)-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 764788
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C22H22N4O2/c1-24-10-11-26-21(24)19(13-23-26)22(28)25-9-8-18(20(27)14-25)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,10-13,18,20,27H,8-9,14H2,1H3/t18-,20+/m0/s1
• InChIKey: YSZNGZJZUFWKCO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.64705
• LogD (pH = 7.4): 2.6470501
• Log P: 2.6470501
• 摩尔折射率: 118.0434 cm^3
• 极化性: 41.778503 Å^3
• 极化表面积: 62.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.21
• 极化表面积: 62.77 Å^2
• 可自由旋转的化学键: 2