N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 791841
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C27H27N5O2/c33-27(25-17-30-32-16-4-13-29-26(25)32)31(19-22-11-14-28-15-12-22)18-21-7-9-24(10-8-21)34-20-23-5-2-1-3-6-23/h1-2,4,7-17,23H,3,5-6,18-20H2
• InChIKey: PJFUUOLCPGGXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(4-pyridinylmethyl)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): 3.6673286
• LogD (pH = 7.4): 3.7753096
• Log P: 3.7769291
• 摩尔折射率: 143.0385 cm^3
• 极化性: 49.791695 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: 3.51
• LOG S: -5.77
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8