N-(2-hydroxyethyl)-4-(1H-pyrazol-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]butanamide

• ChemBase编号: 770536
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCCc1c[nH]nc1)CCO
• Canonical SMILES: OCCN(C(=O)CCCc1cn[nH]c1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H25N5O2/c1-12-15(13(2)20(3)19-12)11-21(7-8-22)16(23)6-4-5-14-9-17-18-10-14/h9-10,22H,4-8,11H2,1-3H3,(H,17,18)
• InChIKey: GGSXGYXFOZTYFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23567224
• LogD (pH = 7.4): 0.23785959
• Log P: 0.2378876
• 摩尔折射率: 101.4201 cm^3
• 极化性: 33.564564 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.44
• LOG S: -1.91
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 8