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

• ChemBase编号: 503991
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1(CCNCC1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C1(C)CCNCC1)C1CCC1
• InChI: InChI=1S/C20H31N5O2/c1-20(6-8-21-9-7-20)19(27)22-13-16-12-17-14-24(10-3-11-25(17)23-16)18(26)15-4-2-5-15/h12,15,21H,2-11,13-14H2,1H3,(H,22,27)
• InChIKey: XZJOANWRCWWNTH-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-methylpiperidine-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.051468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9370692
• LogD (pH = 7.4): -2.332444
• Log P: 0.2878769
• 摩尔折射率: 114.877 cm^3
• 极化性: 40.207275 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.15
• LOG S: -3.1
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4