(3R)-3-methyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 700605
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(C(=O)N2C[C@H](NCC2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C13H22N4O/c1-4-6-17-11(3)12(8-15-17)13(18)16-7-5-14-10(2)9-16/h8,10,14H,4-7,9H2,1-3H3/t10-/m1/s1
• InChIKey: ZEZYWJNKCXAZEZ-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-methyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: (3R)-3-methyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperazine
• 别名: (3R)-3-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6915079
• LogD (pH = 7.4): 0.03419067
• Log P: 0.6586366
• 摩尔折射率: 83.4297 cm^3
• 极化性: 27.192976 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3