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

• ChemBase编号: 651240
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(C(=O)N2CCN(C(=O)OC)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)C(=O)OC)C
• InChI: InChI=1S/C14H22N4O3/c1-4-5-18-10-12(11(2)15-18)13(19)16-6-8-17(9-7-16)14(20)21-3/h10H,4-9H2,1-3H3
• InChIKey: GGKLDZBWSPMYNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40297002
• LogD (pH = 7.4): 0.4031022
• Log P: 0.40310386
• 摩尔折射率: 89.6422 cm^3
• 极化性: 29.480885 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.42
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4