N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 611954
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C19H21N3O3S/c1-25-16-4-2-3-15(8-16)18-17(10-21-22-18)19(24)20-9-14(11-23)7-13-5-6-26-12-13/h2-6,8,10,12,14,23H,7,9,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: DSBAOVSFJWNFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.760037
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.435099
• LogD (pH = 7.4): 2.4332688
• Log P: 2.4351466
• 摩尔折射率: 102.3238 cm^3
• 极化性: 39.672443 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8