1-{[5-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 457940
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CN1CC(O)CCC1)CCCN(C(=O)N1CCOCC1)C2
• Canonical SMILES: OC1CCCN(C1)Cc1cc2n(n1)CCCN(C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c24-17-3-1-4-20(14-17)12-15-11-16-13-22(5-2-6-23(16)19-15)18(25)21-7-9-26-10-8-21/h11,17,24H,1-10,12-14H2
• InChIKey: PDJUUOJAQDCOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[5-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidin-3-ol
• 别名: 1-{[5-(4-morpholinylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.88576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4500642
• LogD (pH = 7.4): -1.0777084
• Log P: -0.9285298
• 摩尔折射率: 109.6178 cm^3
• 极化性: 37.79565 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.06
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 2