3-cyclopropyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 736867
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(n[nH]c1)C1CC1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1c[nH]nc1C1CC1)N1CCCC1
• InChI: InChI=1S/C19H24N6O2/c26-18(15-11-20-21-17(15)13-4-5-13)24-8-3-9-25-14(12-24)10-16(22-25)19(27)23-6-1-2-7-23/h10-11,13H,1-9,12H2,(H,20,21)
• InChIKey: NLRBUJYDKJWMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-cyclopropyl-4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrazole
• 别名: 5-[(3-cyclopropyl-1H-pyrazol-4-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 11.165162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5368865
• LogD (pH = 7.4): 0.5369225
• Log P: 0.5369979
• 摩尔折射率: 112.9386 cm^3
• 极化性: 37.272636 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.34
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3