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

• ChemBase编号: 357442
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C(CO)CO
• Canonical SMILES: OCC(N1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1)CO
• InChI: InChI=1S/C16H26N4O3/c21-10-15(11-22)19-6-1-7-20-14(9-19)8-13(18-20)4-5-16(23)17-12-2-3-12/h8,12,15,21-22H,1-7,9-11H2,(H,17,23)
• InChIKey: ADYRNXQIKVAHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(1,3-dihydroxypropan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(1,3-dihydroxypropan-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-{5-[2-hydroxy-1-(hydroxymethyl)ethyl]-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: 14.643914
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2649672
• LogD (pH = 7.4): -1.6527402
• Log P: -1.3309675
• 摩尔折射率: 97.9477 cm^3
• 极化性: 33.548454 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.31
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7