N-(oxolan-2-ylmethyl)-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 472729
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1ccc(cc1)OCCN1CCCCC1)CC1OCCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N(Cc1ccc(cc1)OCCN1CCCCC1)CC1CCCO1
• InChI: InChI=1S/C26H33N5O3/c32-26(24-18-25-27-11-5-14-31(25)28-24)30(20-23-6-4-16-33-23)19-21-7-9-22(10-8-21)34-17-15-29-12-2-1-3-13-29/h5,7-11,14,18,23H,1-4,6,12-13,15-17,19-20H2
• InChIKey: STXMXCUQIIWVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06900029
• LogD (pH = 7.4): 1.7234919
• Log P: 3.191217
• 摩尔折射率: 141.765 cm^3
• 极化性: 50.20298 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.98
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 9