N,N-dimethyl-2-{[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]formamido}propanamide

• ChemBase编号: 393546
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(C(=O)N(C)C)C
• Canonical SMILES: O=C(C(NC(=O)c1nn2c(c1)CN(CCC2)C(C)C)C)N(C)C
• InChI: InChI=1S/C16H27N5O2/c1-11(2)20-7-6-8-21-13(10-20)9-14(18-21)15(22)17-12(3)16(23)19(4)5/h9,11-12H,6-8,10H2,1-5H3,(H,17,22)
• InChIKey: BULJESZLEYYGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]formamido}propanamide
• IUPAC传统名: 2-({5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N,N-dimethylpropanamide
• 别名: N-[2-(dimethylamino)-1-methyl-2-oxoethyl]-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.113088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9599352
• LogD (pH = 7.4): -0.30626363
• Log P: 0.07164529
• 摩尔折射率: 101.2426 cm^3
• 极化性: 34.02542 Å^3
• 极化表面积: 70.47 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: -1.02
• LOG S: -1.98
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4