N-cyclopropyl-1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]piperazine-2-carboxamide

• ChemBase编号: 786731
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cn1c(ncc1)c1ccccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cn1ccnc1c1ccccc1)NC1CC1
• InChI: InChI=1S/C19H23N5O2/c25-17(13-23-10-9-21-18(23)14-4-2-1-3-5-14)24-11-8-20-12-16(24)19(26)22-15-6-7-15/h1-5,9-10,15-16,20H,6-8,11-13H2,(H,22,26)
• InChIKey: CTXRBRNPIVLWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(2-phenylimidazol-1-yl)acetyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.181449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8771719
• LogD (pH = 7.4): 0.07259183
• Log P: 0.25792417
• 摩尔折射率: 107.2267 cm^3
• 极化性: 38.30828 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.19
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5