N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 666202
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1ncccc1)C(CO)CC)C)C
• Canonical SMILES: CCC(N(C(=O)CCc1c(C)nn(c1C)C)Cc1ccccn1)CO
• InChI: InChI=1S/C19H28N4O2/c1-5-17(13-24)23(12-16-8-6-7-11-20-16)19(25)10-9-18-14(2)21-22(4)15(18)3/h6-8,11,17,24H,5,9-10,12-13H2,1-4H3
• InChIKey: ZEOBUUHKNZZOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.094273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2718395
• LogD (pH = 7.4): 1.2917726
• Log P: 1.2920319
• 摩尔折射率: 109.3954 cm^3
• 极化性: 37.67538 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.47
• LOG S: -0.82
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8