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

• ChemBase编号: 717746
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(n[nH]c1)c1cc(ccc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1c[nH]nc1c1cccc(c1)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-6-5-7-16(10-13)19-17(11-21-22-19)20(27)25(8-9-26)12-18-14(2)23-24(4)15(18)3/h5-7,10-11,26H,8-9,12H2,1-4H3,(H,21,22)
• InChIKey: UYAIQPHWSKLJRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.772439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9129817
• LogD (pH = 7.4): 1.9148726
• Log P: 1.915082
• 摩尔折射率: 117.9721 cm^3
• 极化性: 40.513977 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: 1.18
• LOG S: -2.89
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6