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

• ChemBase编号: 556612
• 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)Cc1cc(n2nccc2)ccc1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H30N4O/c1-17(2)21-16-24(12-9-22(27)25(21)15-18-7-8-18)14-19-5-3-6-20(13-19)26-11-4-10-23-26/h3-6,10-11,13,17-18,21H,7-9,12,14-16H2,1-2H3
• InChIKey: ANPSVYUJOAWBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[3-(pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(1H-pyrazol-1-yl)benzyl]-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): 0.45012495
• LogD (pH = 7.4): 2.2114718
• Log P: 3.2689893
• 摩尔折射率: 108.7494 cm^3
• 极化性: 42.635506 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