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

• ChemBase编号: 831094
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCC1OCCc2c1cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)24-9-5-10-25-17(14-24)12-19(23-25)21(26)22-13-20-18-7-4-3-6-16(18)8-11-27-20/h3-4,6-7,12,15,20H,5,8-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: ZXKMMZQXLULBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-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: 14.025066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12986259
• LogD (pH = 7.4): 1.7836121
• Log P: 2.1616414
• 摩尔折射率: 117.6844 cm^3
• 极化性: 40.423862 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4