4-(cyclopropylmethyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 626494
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cn(nc1)c1ccccc1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-17(2)21-16-24(11-10-22(27)25(21)14-18-8-9-18)13-19-12-23-26(15-19)20-6-4-3-5-7-20/h3-7,12,15,17-18,21H,8-11,13-14,16H2,1-2H3
• InChIKey: FFDPIAZOUNNPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0563043
• LogD (pH = 7.4): 2.770628
• Log P: 3.2689893
• 摩尔折射率: 108.7494 cm^3
• 极化性: 42.6358 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6