N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2-oxo-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 612496
• 分子式: C27H39N5O5
• 平均质量: 513.62906
• 单一同位素质量: 513.29511937
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CC(OCC(=O)N(CC)CC)CN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H39N5O5/c1-6-9-21-14-24(29(4)28-21)27(35)32-17-23(37-19-26(34)30(7-2)8-3)16-31(25(33)18-32)15-20-10-12-22(36-5)13-11-20/h10-14,23H,6-9,15-19H2,1-5H3
• InChIKey: BNXFUHYQMUTCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-4-(2-methyl-5-propylpyrazole-3-carbonyl)-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-({1-(4-methoxybenzyl)-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 18.370789
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2539563
• LogD (pH = 7.4): 1.254043
• Log P: 1.2540442
• 摩尔折射率: 152.2482 cm^3
• 极化性: 53.816647 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.73
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6