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

• ChemBase编号: 379561
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC(Oc1cc(CN2CCSCC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCSCC1)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C20H28N4O2S/c1-15-11-19(23(3)22-15)20(25)21-13-16(2)26-18-6-4-5-17(12-18)14-24-7-9-27-10-8-24/h4-6,11-12,16H,7-10,13-14H2,1-3H3,(H,21,25)
• InChIKey: UDPNWVXDKRHTRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41167146
• LogD (pH = 7.4): 1.3248367
• Log P: 1.8899736
• 摩尔折射率: 122.2793 cm^3
• 极化性: 42.359642 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7