N-cyclopentyl-N-({4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 322062
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1ccc(cc1)OCCc1c(ncs1)C)C1CCCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(C1CCCC1)Cc1ccc(cc1)OCCc1scnc1C
• InChI: InChI=1S/C25H27N5O2S/c1-18-23(33-17-27-18)11-14-32-21-9-7-19(8-10-21)16-29(20-5-2-3-6-20)25(31)22-15-28-30-13-4-12-26-24(22)30/h4,7-10,12-13,15,17,20H,2-3,5-6,11,14,16H2,1H3
• InChIKey: XCWKQQYRFZWUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-N-{4-[2-(4-methyl-1,3-thiazol-5-yl)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): 3.8069468
• LogD (pH = 7.4): 3.8081896
• Log P: 3.8082054
• 摩尔折射率: 139.1964 cm^3
• 极化性: 48.561066 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.86
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8