2-methyl-5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 592466
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2nc3c(n2C)cccc3)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N6O/c1-13-10-18-21-14(11-19(27)26(18)23-13)12-25-9-5-8-17(25)20-22-15-6-3-4-7-16(15)24(20)2/h3-4,6-7,10-11,17,21H,5,8-9,12H2,1-2H3
• InChIKey: ZUUPYBVQSPUBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-5-{[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.654982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8343257
• LogD (pH = 7.4): 1.9522308
• Log P: 2.0261736
• 摩尔折射率: 105.5411 cm^3
• 极化性: 40.316856 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.69
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 3