1-ethyl-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 606717
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cc(nn1CC)C(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H27N3O2S/c1-5-21-17(11-16(19-21)13(2)3)18(23)20(9-6-10-22)12-15-8-7-14(4)24-15/h7-8,11,13,22H,5-6,9-10,12H2,1-4H3
• InChIKey: FTLOTNGPCVXYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(3-hydroxypropyl)-5-isopropyl-N-[(5-methylthiophen-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-(3-hydroxypropyl)-3-isopropyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0038042
• LogD (pH = 7.4): 3.003872
• Log P: 3.0038726
• 摩尔折射率: 109.9687 cm^3
• 极化性: 37.03257 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8