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

• ChemBase编号: 772141
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(CN(C(=O)CCCc2c[nH]nc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)17-13-22(9-8-19(25)23(17)12-15-6-7-15)18(24)5-3-4-16-10-20-21-11-16/h10-11,14-15,17H,3-9,12-13H2,1-2H3,(H,20,21)
• InChIKey: LOWUEZYJVXKIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7131087
• LogD (pH = 7.4): 1.7132512
• Log P: 1.7132531
• 摩尔折射率: 97.6576 cm^3
• 极化性: 37.569065 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.45
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7