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

• ChemBase编号: 409331
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c12n(nc(c1)CNC(=O)CNC(=O)OC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COC(=O)NCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H25N5O4/c1-26-17(25)19-10-15(23)18-9-13-8-14-11-21(6-3-7-22(14)20-13)16(24)12-4-2-5-12/h8,12H,2-7,9-11H2,1H3,(H,18,23)(H,19,25)
• InChIKey: QQXGQLCXKRFAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamoyl]methyl}carbamate
• IUPAC传统名: methyl N-{[({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamoyl]methyl}carbamate
• 别名: methyl [2-({[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)-2-oxoethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.980533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85773605
• LogD (pH = 7.4): -0.85770875
• Log P: -0.8577074
• 摩尔折射率: 104.3715 cm^3
• 极化性: 35.8873 Å^3
• 极化表面积: 105.56 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.31
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6