4-[(3-methoxyphenyl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 449602
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(C(=O)CC1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C21H28N4O3/c1-4-6-17-14-19(23(2)22-17)21(27)24-10-9-20(26)25(12-11-24)15-16-7-5-8-18(13-16)28-3/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3
• InChIKey: CRZKOCYFLNXGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1-(2-methyl-5-propylpyrazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(3-methoxybenzyl)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6461674
• LogD (pH = 7.4): 1.6462555
• Log P: 1.6462566
• 摩尔折射率: 119.0365 cm^3
• 极化性: 40.83639 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.03
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3