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

• ChemBase编号: 627090
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c12n(nc(c1)CNC(=O)N1CCOCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)N1CCOCC1)C1CCC1
• InChI: InChI=1S/C18H27N5O3/c24-17(14-3-1-4-14)22-5-2-6-23-16(13-22)11-15(20-23)12-19-18(25)21-7-9-26-10-8-21/h11,14H,1-10,12-13H2,(H,19,25)
• InChIKey: KNYGJGZRJZDOTB-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)morpholine-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.723172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47643775
• LogD (pH = 7.4): -0.47640952
• Log P: -0.47640914
• 摩尔折射率: 107.489 cm^3
• 极化性: 36.87811 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.35
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3