3-(3-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 452441
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(C(=O)N[C@@H]2[C@@H](N3CCN(CC3)C)COC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H24FN5O2/c1-24-5-7-25(8-6-24)17-12-27-11-16(17)22-19(26)15-10-21-23-18(15)13-3-2-4-14(20)9-13/h2-4,9-10,16-17H,5-8,11-12H2,1H3,(H,21,23)(H,22,26)/t16-,17-/m0/s1
• InChIKey: NITRKFHVNKBCFO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.67

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.655357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9913836
• LogD (pH = 7.4): 0.7406962
• Log P: 1.1852884
• 摩尔折射率: 101.1852 cm^3
• 极化性: 39.449673 Å^3
• 极化表面积: 73.49 Å^2