N-cyclopropyl-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 711872
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1c[nH]nc1c1cccc(c1)F)NC1CC1
• InChI: InChI=1S/C18H20FN5O2/c19-12-3-1-2-11(8-12)16-14(9-21-23-16)18(26)24-7-6-20-10-15(24)17(25)22-13-4-5-13/h1-3,8-9,13,15,20H,4-7,10H2,(H,21,23)(H,22,25)
• InChIKey: LJFLIWVOEZFCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.470612
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7843734
• LogD (pH = 7.4): 0.6207902
• Log P: 0.7875091
• 摩尔折射率: 94.1132 cm^3
• 极化性: 36.617035 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.68
• LOG S: -2.54
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4