1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 596256
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(C(=O)N2C(C(=O)N3CCCC3)CNCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)C1(CC1)Cn1cccn1)N1CCCC1
• InChI: InChI=1S/C17H25N5O2/c23-15(20-8-1-2-9-20)14-12-18-7-11-22(14)16(24)17(4-5-17)13-21-10-3-6-19-21/h3,6,10,14,18H,1-2,4-5,7-9,11-13H2
• InChIKey: QYAOZKXJQQKQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.850622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9805834
• LogD (pH = 7.4): -0.57455033
• Log P: -0.40799567
• 摩尔折射率: 100.3762 cm^3
• 极化性: 34.704903 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.35
• LOG S: -2.63
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4