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

• ChemBase编号: 496032
• 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)NCc1nn3c(c1)CNCCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H22N8O/c1-11(2)15-7-14(22-17-20-10-21-25(15)17)16(26)19-8-12-6-13-9-18-4-3-5-24(13)23-12/h6-7,10-11,18H,3-5,8-9H2,1-2H3,(H,19,26)
• InChIKey: OERMXNPZPJHJMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.722764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5251951
• LogD (pH = 7.4): -0.8966949
• Log P: 0.36036563
• 摩尔折射率: 120.369 cm^3
• 极化性: 36.17264 Å^3
• 极化表面积: 102.03 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: 2
• Log P: -0.72
• LOG S: -2.48
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 4