3-(4-methylphenoxymethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine

• ChemBase编号: 779393
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C21H24N4O2/c1-15-5-7-18(8-6-15)27-14-17-4-3-11-24(13-17)21(26)19-12-22-20-9-10-23-25(20)16(19)2/h5-10,12,17H,3-4,11,13-14H2,1-2H3
• InChIKey: HMLCSOFEFRATRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine
• 别名: 7-methyl-6-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.818278
• LogD (pH = 7.4): 2.818316
• Log P: 2.8183165
• 摩尔折射率: 115.5397 cm^3
• 极化性: 39.344963 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4