3-phenyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 336334
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NCC(Oc1cc(CN2CCSCC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCSCC1)CNC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C24H28N4O2S/c1-18(30-21-9-5-6-19(14-21)17-28-10-12-31-13-11-28)16-25-24(29)23-15-22(26-27-23)20-7-3-2-4-8-20/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,25,29)(H,26,27)
• InChIKey: VURLUPHQSVGIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-phenyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}-2H-pyrazole-3-carboxamide
• 别名: 3-phenyl-N-{2-[3-(4-thiomorpholinylmethyl)phenoxy]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.415526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3665149
• LogD (pH = 7.4): 3.098804
• Log P: 3.4996636
• 摩尔折射率: 127.236 cm^3
• 极化性: 49.80006 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.05
• LOG S: -5.58
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8