2-methoxy-1-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 476147
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N2CCN(C(=O)COC)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1cnn(c1C)CCC
• InChI: InChI=1S/C16H26N4O3/c1-4-6-20-13(2)14(11-17-20)16(22)19-8-5-7-18(9-10-19)15(21)12-23-3/h11H,4-10,12H2,1-3H3
• InChIKey: MSHQGKPVHQRVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(5-methyl-1-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(methoxyacetyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.824692
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26220185
• LogD (pH = 7.4): -0.26215845
• Log P: -0.26215792
• 摩尔折射率: 99.8956 cm^3
• 极化性: 33.14231 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.73
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5