N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 492994
• 分子式: C28H23N5O4
• 平均质量: 493.51332
• 单一同位素质量: 493.17500424
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)cccn2)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H23N5O4/c34-28(24-15-27-30-11-4-12-33(27)31-24)32(17-22-6-1-2-10-29-22)16-20-5-3-7-23(13-20)35-18-21-8-9-25-26(14-21)37-19-36-25/h1-15H,16-19H2
• InChIKey: KNJKPEMVEOWFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.8219376
• LogD (pH = 7.4): 3.8393693
• Log P: 3.8395963
• 摩尔折射率: 145.6622 cm^3
• 极化性: 51.776985 Å^3
• 极化表面积: 91.08 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: 8
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.89
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 8