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

• ChemBase编号: 531115
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)Nc1c(nn(c1)C)C)CC1CC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H31N5O2/c1-13(2)17-11-23(8-7-19(26)24(17)9-15-5-6-15)12-18(25)20-16-10-22(4)21-14(16)3/h10,13,15,17H,5-9,11-12H2,1-4H3,(H,20,25)
• InChIKey: BOGONPYCNKQGGI-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-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.327606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.052049443
• LogD (pH = 7.4): 0.8956432
• Log P: 0.93021303
• 摩尔折射率: 113.6319 cm^3
• 极化性: 38.931355 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: 2.31
• LOG S: -3.81
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6