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

• ChemBase编号: 751563
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12n(nc(c1)CNC(=O)N1CCN(CC1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CN1CCN(CC1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H30N6O2/c1-22-8-10-23(11-9-22)19(27)20-13-16-12-17-14-24(6-3-7-25(17)21-16)18(26)15-4-2-5-15/h12,15H,2-11,13-14H2,1H3,(H,20,27)
• InChIKey: OSVGZSNKNWJZPJ-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)-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperazine-1-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.873998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9405144
• LogD (pH = 7.4): -0.56245613
• Log P: -0.4107891
• 摩尔折射率: 114.4646 cm^3
• 极化性: 39.517834 Å^3
• 极化表面积: 73.71 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: -0.49
• LOG S: -2.82
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3