4-(3-phenylpropyl)-N-(1-propyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 844199
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(NC(=O)N2CCN(CCC2)CCCc2ccccc2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-2-13-26-20(11-12-22-26)23-21(27)25-16-7-15-24(17-18-25)14-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12H,2,6-7,10,13-18H2,1H3,(H,23,27)
• InChIKey: GLJNXNOCTKSUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenylpropyl)-N-(1-propyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(3-phenylpropyl)-N-(2-propylpyrazol-3-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(3-phenylpropyl)-N-(1-propyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.236141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17157188
• LogD (pH = 7.4): 1.9138755
• Log P: 3.0860264
• 摩尔折射率: 121.7045 cm^3
• 极化性: 41.80546 Å^3
• 极化表面积: 53.4 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: 3.38
• LOG S: -4.78
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7