N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 342612
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12n(ncc1CNC(=O)C1Cc3c(OCC1)cccc3)cccn2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H18N4O2/c23-18(14-6-9-24-16-5-2-1-4-13(16)10-14)20-11-15-12-21-22-8-3-7-19-17(15)22/h1-5,7-8,12,14H,6,9-11H2,(H,20,23)
• InChIKey: YMWPAZGCJMQMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9224205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7882595
• LogD (pH = 7.4): 1.788278
• Log P: 1.7882782
• 摩尔折射率: 100.3198 cm^3
• 极化性: 34.18628 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.58
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3