N-(oxolan-2-ylmethyl)-3-(pyridin-2-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 476456
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c24-19(18-10-17(21-22-18)16-5-1-2-7-20-16)23(11-14-6-9-26-13-14)12-15-4-3-8-25-15/h1-2,5-7,9-10,13,15H,3-4,8,11-12H2,(H,21,22)
• InChIKey: VUELLSSOXALHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(pyridin-2-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)-N-(thiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-2-yl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.821879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6199603
• LogD (pH = 7.4): 2.604446
• Log P: 2.620181
• 摩尔折射率: 100.7031 cm^3
• 极化性: 39.29257 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6