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

• ChemBase编号: 494678
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C20H32N4O/c1-14(2)18-13-23(9-8-19(25)24(18)11-15-4-5-15)12-17-10-21-22(3)20(17)16-6-7-16/h10,14-16,18H,4-9,11-13H2,1-3H3
• InChIKey: AJSBTPQFDAEBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-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): -0.25073278
• LogD (pH = 7.4): 1.5154068
• Log P: 2.2343614
• 摩尔折射率: 111.6342 cm^3
• 极化性: 38.826534 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: 2.43
• LOG S: -3.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6