N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 847175
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OC2CCOC2)ccc1)Cc1ccncc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(Cc1ccncc1)Cc1cccc(c1)OC1COCC1
• InChI: InChI=1S/C24H23N5O3/c30-24(22-14-27-29-11-2-8-26-23(22)29)28(15-18-5-9-25-10-6-18)16-19-3-1-4-20(13-19)32-21-7-12-31-17-21/h1-6,8-11,13-14,21H,7,12,15-17H2
• InChIKey: GQKMKGUJVZIMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(4-pyridinylmethyl)-N-[3-(tetrahydro-3-furanyloxy)benzyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8161932
• LogD (pH = 7.4): 1.9241744
• Log P: 1.925794
• 摩尔折射率: 129.787 cm^3
• 极化性: 45.21212 Å^3
• 极化表面积: 81.85 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: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.51
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7