N-[1-(3,5-dimethyl-1H-pyrazol-1-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: 414426
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C19H30N6O/c1-13(2)23-7-6-8-24-17(12-23)10-18(22-24)19(26)20-15(4)11-25-16(5)9-14(3)21-25/h9-10,13,15H,6-8,11-12H2,1-5H3,(H,20,26)
• InChIKey: YUBKFYSDLLGUHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67310405
• LogD (pH = 7.4): 0.98354614
• Log P: 1.3615757
• 摩尔折射率: 126.2009 cm^3
• 极化性: 39.040466 Å^3
• 极化表面积: 67.98 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: 1.62
• LOG S: -3.2
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5