N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 622171
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12n(nc(c1)CNC(=O)C1CN(CC1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CN1CCC(C1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H29N5O2/c1-22-9-6-15(12-22)18(25)20-11-16-10-17-13-23(7-3-8-24(17)21-16)19(26)14-4-2-5-14/h10,14-15H,2-9,11-13H2,1H3,(H,20,25)
• InChIKey: RHHIYHREXILVGK-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)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpyrrolidine-3-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4692187
• LogD (pH = 7.4): -1.989561
• Log P: -0.17375067
• 摩尔折射率: 110.9157 cm^3
• 极化性: 38.370064 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.54
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4