N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N'-cyclopentylbutanediamide

• ChemBase编号: 833573
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c12n(nc(c1)CNC(=O)CCC(=O)NC1CCCC1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H29N5O3/c1-14(25)23-9-4-10-24-17(13-23)11-16(22-24)12-20-18(26)7-8-19(27)21-15-5-2-3-6-15/h11,15H,2-10,12-13H2,1H3,(H,20,26)(H,21,27)
• InChIKey: KLFMJMVYHCZSMQ-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)-N'-cyclopentylbutanediamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N'-cyclopentylsuccinamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-cyclopentylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.956343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9998106
• LogD (pH = 7.4): -0.9997825
• Log P: -0.9997821
• 摩尔折射率: 111.9696 cm^3
• 极化性: 38.81507 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -1.29
• LOG S: -2.15
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6