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

• ChemBase编号: 840181
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C26H27N5O2/c32-26(24-18-29-31-16-5-15-28-25(24)31)30(22-7-1-2-8-22)19-20-9-11-23(12-10-20)33-17-13-21-6-3-4-14-27-21/h3-6,9-12,14-16,18,22H,1-2,7-8,13,17,19H2
• InChIKey: OSPHLZKWZMFNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-N-{4-[2-(2-pyridinyl)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): 3.5097938
• LogD (pH = 7.4): 3.6947443
• Log P: 3.6977541
• 摩尔折射率: 136.7673 cm^3
• 极化性: 48.117813 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: 3.76
• LOG S: -5.76
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8