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

• ChemBase编号: 516544
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c12n(nc(c1)CNC(=O)CN1C(CC)CCCC1)CCCN(C2)CC(C)C
• Canonical SMILES: CCC1CCCCN1CC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C21H37N5O/c1-4-19-8-5-6-10-25(19)16-21(27)22-13-18-12-20-15-24(14-17(2)3)9-7-11-26(20)23-18/h12,17,19H,4-11,13-16H2,1-3H3,(H,22,27)
• InChIKey: CIDFLLIAZMVLJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2623198
• LogD (pH = 7.4): 0.25862685
• Log P: 2.1022906
• 摩尔折射率: 121.931 cm^3
• 极化性: 43.002304 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7