1-{5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 713457
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cc(n[nH]1)C(=O)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1[nH]nc(c1)C(=O)C)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)17-11-22(8-4-7-21(17)10-14-5-6-14)18(24)16-9-15(13(3)23)19-20-16/h9,12,14,17H,4-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: GGGUSPFYCWRATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.580962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.528908
• LogD (pH = 7.4): 0.00938431
• Log P: 0.24623106
• 摩尔折射率: 94.7974 cm^3
• 极化性: 35.901127 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.98
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5