N-cyclopropyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]piperazine-2-carboxamide

• ChemBase编号: 538169
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCCn1nc(cc1C)C)NC1CC1
• InChI: InChI=1S/C17H27N5O2/c1-12-10-13(2)22(20-12)8-3-4-16(23)21-9-7-18-11-15(21)17(24)19-14-5-6-14/h10,14-15,18H,3-9,11H2,1-2H3,(H,19,24)
• InChIKey: HJRXFXYOTAEEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.957611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.16347
• LogD (pH = 7.4): -0.75430113
• Log P: -0.58758664
• 摩尔折射率: 102.3726 cm^3
• 极化性: 35.2696 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.2
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6