ethyl 2-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carboxylate

• ChemBase编号: 598513
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: c1(nn2c(c1)CN(c1c(C(=O)OCC)cccn1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H25N5O4/c1-2-29-20(27)16-5-3-6-21-18(16)24-7-4-8-25-15(14-24)13-17(22-25)19(26)23-9-11-28-12-10-23/h3,5-6,13H,2,4,7-12,14H2,1H3
• InChIKey: YHBFQVIHDGIOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1789223
• LogD (pH = 7.4): 1.2435764
• Log P: 1.2444711
• 摩尔折射率: 119.2813 cm^3
• 极化性: 40.045628 Å^3
• 极化表面积: 89.79 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: 1.23
• LOG S: -3.17
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5