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

• ChemBase编号: 701147
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H31N5O/c1-17-20(18(2)24(3)23-17)22-21(27)26-14-8-13-25(15-16-26)12-7-11-19-9-5-4-6-10-19/h4-6,9-10H,7-8,11-16H2,1-3H3,(H,22,27)
• InChIKey: SCLMMSMYRRBXPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.308007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42688856
• LogD (pH = 7.4): 1.3251026
• Log P: 2.4483366
• 摩尔折射率: 122.9198 cm^3
• 极化性: 41.645218 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5