N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 519818
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2n(n1)cccn2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N5O2/c1-32-13-12-29(25(31)23-16-24-26-9-5-11-30(24)27-23)18-19-6-4-10-28(17-19)22-14-20-7-2-3-8-21(20)15-22/h2-3,5,7-9,11,16,19,22H,4,6,10,12-15,17-18H2,1H3
• InChIKey: SFPZJOCIZLPZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42205787
• LogD (pH = 7.4): 0.94697225
• Log P: 2.9315934
• 摩尔折射率: 135.8346 cm^3
• 极化性: 47.5277 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6