N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 790703
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C18H28N6O/c1-12(2)23-6-5-7-24-16(11-23)10-17(22-24)18(25)19-13(3)8-15-9-14(4)20-21-15/h9-10,12-13H,5-8,11H2,1-4H3,(H,19,25)(H,20,21)
• InChIKey: PITFCZFUHDJYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.094722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0920104
• LogD (pH = 7.4): 0.56303096
• Log P: 0.94105136
• 摩尔折射率: 111.1017 cm^3
• 极化性: 37.278744 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.95
• LOG S: -2.53
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5