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

• ChemBase编号: 336329
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c12n(nc(c1)CNC(=O)C1CCN(CC1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C19H33N5O/c1-15(2)13-23-7-4-8-24-18(14-23)11-17(21-24)12-20-19(25)16-5-9-22(3)10-6-16/h11,15-16H,4-10,12-14H2,1-3H3,(H,20,25)
• InChIKey: ZAZREJUPSZVMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine-4-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.501906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1124873
• LogD (pH = 7.4): -1.7278333
• Log P: 0.9079545
• 摩尔折射率: 113.1435 cm^3
• 极化性: 39.31789 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5