N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(hydroxymethyl)benzamide

• ChemBase编号: 512453
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)CO)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N4O3/c26-14-15-5-7-16(8-6-15)20(27)22-12-18-11-19-13-24(9-2-10-25(19)23-18)21(28)17-3-1-4-17/h5-8,11,17,26H,1-4,9-10,12-14H2,(H,22,27)
• InChIKey: JAYYYLUACFHJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(hydroxymethyl)benzamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.485799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7150806
• LogD (pH = 7.4): 0.715109
• Log P: 0.7151094
• 摩尔折射率: 117.4308 cm^3
• 极化性: 40.199276 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.41
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5