3-(3-methoxyphenyl)-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 494611
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c1-25-14-4-2-3-13(9-14)15-10-16(22-21-15)19(24)20-17-11-27-12-18(17)23-5-7-26-8-6-23/h2-4,9-10,17-18H,5-8,11-12H2,1H3,(H,20,24)(H,21,22)/t17-,18-/m0/s1
• InChIKey: GXXHVAUMPUMXPA-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[(3R*,4R*)-4-(4-morpholinyl)tetrahydro-3-furanyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.353993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5791134
• LogD (pH = 7.4): 0.8389762
• Log P: 0.8483295
• 摩尔折射率: 100.3339 cm^3
• 极化性: 39.637547 Å^3
• 极化表面积: 88.71 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: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.44
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5