methyl 5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 363672
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(nn2c(c1)CN(C(=O)CC1CN(C(C)C)CCO1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-13(2)20-7-8-26-15(12-20)10-17(23)21-5-4-6-22-14(11-21)9-16(19-22)18(24)25-3/h9,13,15H,4-8,10-12H2,1-3H3
• InChIKey: BBVZRCUMCJMNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(4-isopropylmorpholin-2-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(4-isopropylmorpholin-2-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6471568
• LogD (pH = 7.4): -0.02440185
• Log P: 0.310321
• 摩尔折射率: 108.243 cm^3
• 极化性: 37.533176 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5