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

• ChemBase编号: 588751
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cn(nc1)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)16-12-20(10-15-8-18-19(3)9-15)7-6-17(22)21(16)11-14-4-5-14/h8-9,13-14,16H,4-7,10-12H2,1-3H3
• InChIKey: ZTCZOZQRBKOYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(1-methyl-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): -0.59548295
• LogD (pH = 7.4): 1.1171271
• Log P: 1.6110308
• 摩尔折射率: 99.2911 cm^3
• 极化性: 34.110493 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5