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

• ChemBase编号: 487331
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)Nc1cn(nc1)C)CC1CC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H29N5O2/c1-13(2)16-11-22(7-6-18(25)23(16)9-14-4-5-14)12-17(24)20-15-8-19-21(3)10-15/h8,10,13-14,16H,4-7,9,11-12H2,1-3H3,(H,20,24)
• InChIKey: FLZREAFVQZBZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.116183914
• LogD (pH = 7.4): 0.76089746
• Log P: 0.79884285
• 摩尔折射率: 109.0404 cm^3
• 极化性: 37.17281 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6