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

• ChemBase编号: 672844
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c12n(nc(c1)CNC(=O)C(NC(=O)OC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COC(=O)NC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C18H27N5O4/c1-12(20-18(26)27-2)16(24)19-10-14-9-15-11-22(7-4-8-23(15)21-14)17(25)13-5-3-6-13/h9,12-13H,3-8,10-11H2,1-2H3,(H,19,24)(H,20,26)
• InChIKey: PGZXVMPKVWQFIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2889718
• LogD (pH = 7.4): -0.2889446
• Log P: -0.28894314
• 摩尔折射率: 108.8654 cm^3
• 极化性: 37.714825 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: -0.64
• LOG S: -2.71
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6