N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide

• ChemBase编号: 776668
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CNC(=O)CCCn1nc(cc1C)C)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H28N6O2/c1-14-10-15(2)24(21-14)8-4-6-19(27)20-12-17-11-18-13-23(16(3)26)7-5-9-25(18)22-17/h10-11H,4-9,12-13H2,1-3H3,(H,20,27)
• InChIKey: YMSOXAMYDCDJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(3,5-dimethylpyrazol-1-yl)butanamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.247268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64012986
• LogD (pH = 7.4): -0.6370789
• Log P: -0.63703984
• 摩尔折射率: 125.5421 cm^3
• 极化性: 39.03309 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.86
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6