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

• ChemBase编号: 434015
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12n(nc(c1)CNC(=O)CCCc1c[nH]nc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C19H30N6O/c1-15(2)13-24-7-4-8-25-18(14-24)9-17(23-25)12-20-19(26)6-3-5-16-10-21-22-11-16/h9-11,15H,3-8,12-14H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: APCYNCWWPSEXNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4159749
• LogD (pH = 7.4): 0.33756593
• Log P: 1.4489897
• 摩尔折射率: 115.0285 cm^3
• 极化性: 39.39941 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.49
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8