6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 382543
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n12c(=O)c(C(=O)N3CCC(c4n(CC5CC5)ccn4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24N6O2/c1-13-10-17-22-11-16(20(28)26(17)23-13)19(27)24-7-4-15(5-8-24)18-21-6-9-25(18)12-14-2-3-14/h6,9-11,14-15,22H,2-5,7-8,12H2,1H3
• InChIKey: GZGIJHBXSQPOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06278564
• LogD (pH = 7.4): 0.7124866
• Log P: 0.74313956
• 摩尔折射率: 105.1387 cm^3
• 极化性: 39.175106 Å^3
• 极化表面积: 85.05 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: -0.38
• LOG S: -2.96
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4