1'-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 526451
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCC2(c3c(CC2)cccc3)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C22H24N4O/c1-15-13-20-23-19(14-16(2)26(20)24-15)21(27)25-11-9-22(10-12-25)8-7-17-5-3-4-6-18(17)22/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: HERYUOVUGVUEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2884898
• LogD (pH = 7.4): 3.2886763
• Log P: 3.2886786
• 摩尔折射率: 116.5143 cm^3
• 极化性: 39.69924 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.46
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 1