3-[5-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 427382
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCCN(C(=O)c1ncc(nc1)C)C2
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)22-18(26)6-5-15-9-16-12-24(7-4-8-25(16)23-15)19(27)17-11-20-14(3)10-21-17/h9-11,13H,4-8,12H2,1-3H3,(H,22,26)
• InChIKey: SNOMOUQOLLXKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-[5-(5-methylpyrazine-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-isopropyl-3-{5-[(5-methyl-2-pyrazinyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.279806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5398183
• LogD (pH = 7.4): -0.53976834
• Log P: -0.5397677
• 摩尔折射率: 112.4965 cm^3
• 极化性: 38.470734 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.35
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5