N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 709766
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n[nH]1)c1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N5O2S/c1-11-5-6-17(26-11)15-9-16(20-19-15)18(25)23(7-8-24)10-14-12(2)21-22(4)13(14)3/h5-6,9,24H,7-8,10H2,1-4H3,(H,19,20)
• InChIKey: NMVUCSVGURLDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(5-methylthiophen-2-yl)-N-[(trimethylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-3-(5-methyl-2-thienyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.957902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.742447
• LogD (pH = 7.4): 1.733082
• Log P: 1.7446705
• 摩尔折射率: 114.7546 cm^3
• 极化性: 39.197468 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.51
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6