3-chloro-6-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 337559
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12n(nc(c1Cl)C(=O)NCC1Cc3c(OCC1)cccc3)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H19ClN4O2/c1-12-9-21-18-16(20)17(23-24(18)11-12)19(25)22-10-13-6-7-26-15-5-3-2-4-14(15)8-13/h2-5,9,11,13H,6-8,10H2,1H3,(H,22,25)
• InChIKey: QQCSHVPQHFBERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.189034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4220762
• LogD (pH = 7.4): 3.4220145
• Log P: 3.422077
• 摩尔折射率: 110.3945 cm^3
• 极化性: 37.705906 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: 2.0
• LOG S: -3.61
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3