7-(propan-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 350859
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12n(c(cc(n1)C(=O)NCc1n3c(nn1)CCCCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H22N8O/c1-11(2)13-8-12(21-17-19-10-20-25(13)17)16(26)18-9-15-23-22-14-6-4-3-5-7-24(14)15/h8,10-11H,3-7,9H2,1-2H3,(H,18,26)
• InChIKey: IETXEEYQVKKOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.76766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9409913
• LogD (pH = 7.4): 0.94136983
• Log P: 0.9413748
• 摩尔折射率: 109.8986 cm^3
• 极化性: 35.565002 Å^3
• 极化表面积: 102.89 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.33
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 4