benzyl 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-1-carboxylate

• ChemBase编号: 626535
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCN(CC1)C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C22H30N4O3/c1-4-26-20(15-19(23-26)17(2)3)21(27)24-11-8-12-25(14-13-24)22(28)29-16-18-9-6-5-7-10-18/h5-7,9-10,15,17H,4,8,11-14,16H2,1-3H3
• InChIKey: NDOKRDJCYQRSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-1-carboxylate
• IUPAC传统名: benzyl 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
• 别名: benzyl 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8284686
• LogD (pH = 7.4): 2.8285367
• Log P: 2.8285375
• 摩尔折射率: 123.6751 cm^3
• 极化性: 42.688343 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.54
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6