N-cyclopropyl-5-(5-ethylpyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 649143
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nn2c(c1)CN(c1ncc(cn1)CC)CCC2)C(=O)NC1CC1
• Canonical SMILES: CCc1cnc(nc1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C17H22N6O/c1-2-12-9-18-17(19-10-12)22-6-3-7-23-14(11-22)8-15(21-23)16(24)20-13-4-5-13/h8-10,13H,2-7,11H2,1H3,(H,20,24)
• InChIKey: NQQXPVVPCGIWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(5-ethylpyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(5-ethylpyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-(5-ethylpyrimidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6798978
• LogD (pH = 7.4): 1.681041
• Log P: 1.6810557
• 摩尔折射率: 103.8433 cm^3
• 极化性: 33.90707 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4