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

• ChemBase编号: 739840
• 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)NC1CC1)CCCN(C(=O)Cn1nccc1C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C19H26N6O2/c1-14-7-8-20-25(14)13-19(27)23-9-2-10-24-17(12-23)11-16(22-24)5-6-18(26)21-15-3-4-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: AYIPWPDIVVBYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[2-(5-methylpyrazol-1-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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: 15.25634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48201194
• LogD (pH = 7.4): -0.48164466
• Log P: -0.48163998
• 摩尔折射率: 123.5161 cm^3
• 极化性: 38.39318 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: -0.52
• LOG S: -2.77
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6