1-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 822993
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)13-9-15(21(4)19-13)17(23)18-14-10-24-11-16(14)22-7-5-20(3)6-8-22/h9,12,14,16H,5-8,10-11H2,1-4H3,(H,18,23)/t14-,16-/m0/s1
• InChIKey: XJWFIBNXDJYIGL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.483414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7354602
• LogD (pH = 7.4): -0.005612039
• Log P: 0.5371134
• 摩尔折射率: 105.091 cm^3
• 极化性: 36.05882 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.8
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4