7-(propan-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 540794
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(c(cc(n1)C(=O)NCC1Cc3c(OCC1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13(2)17-10-16(24-20-22-12-23-25(17)20)19(26)21-11-14-7-8-27-18-6-4-3-5-15(18)9-14/h3-6,10,12-14H,7-9,11H2,1-2H3,(H,21,26)
• InChIKey: RHAAFFWDSZNZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.923932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.951247
• LogD (pH = 7.4): 2.9512475
• Log P: 2.9512475
• 摩尔折射率: 114.5251 cm^3
• 极化性: 38.566124 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4