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

• ChemBase编号: 771952
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)c1ccc(n2nc(cc2C)C)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(cc1)n1nc(cc1C)C)NC1CC1
• InChI: InChI=1S/C20H25N5O2/c1-13-11-14(2)25(23-13)17-7-3-15(4-8-17)20(27)24-10-9-21-12-18(24)19(26)22-16-5-6-16/h3-4,7-8,11,16,18,21H,5-6,9-10,12H2,1-2H3,(H,22,26)
• InChIKey: MQKOPTPDDJWVQI-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)benzoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.001808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.84887445
• LogD (pH = 7.4): 0.55792725
• Log P: 0.72429746
• 摩尔折射率: 103.5481 cm^3
• 极化性: 39.773655 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.01
• LOG S: -3.18
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4