N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 848276
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C25H26N4O3S/c30-25(23-16-27-29-11-4-10-26-24(23)29)28(18-21-7-2-12-31-21)17-19-5-1-6-20(15-19)32-13-9-22-8-3-14-33-22/h1,3-6,8,10-11,14-16,21H,2,7,9,12-13,17-18H2
• InChIKey: DKHGQUTWDWBWJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.862368
• LogD (pH = 7.4): 3.8623717
• Log P: 3.8623717
• 摩尔折射率: 138.3438 cm^3
• 极化性: 48.376095 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.76
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9