N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 662552
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H26N4O3/c1-23(2)19(8-10-26-11-9-19)13-20-18(24)17-12-16(21-22-17)14-4-6-15(25-3)7-5-14/h4-7,12H,8-11,13H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: GOJPKAAHMZUUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.618994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1991198
• LogD (pH = 7.4): -0.6608337
• Log P: 0.568322
• 摩尔折射率: 101.2096 cm^3
• 极化性: 39.660114 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.19
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6