N-(1-hydroxybutan-2-yl)-3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 643014
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1sc(cc1)C)C(CO)CC)C
• Canonical SMILES: CCC(N(C(=O)CCc1cnn(c1)C)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C17H25N3O2S/c1-4-15(12-21)20(11-16-7-5-13(2)23-16)17(22)8-6-14-9-18-19(3)10-14/h5,7,9-10,15,21H,4,6,8,11-12H2,1-3H3
• InChIKey: NAISBJFDPNAKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.0943165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6559396
• LogD (pH = 7.4): 2.6560419
• Log P: 2.656043
• 摩尔折射率: 104.2795 cm^3
• 极化性: 35.478836 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: 2.04
• LOG S: -3.39
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8