1-ethyl-N-(1-hydroxybutan-2-yl)-3-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 790543
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cc(nn1CC)C(C)C)Cc1ccccn1)CO
• InChI: InChI=1S/C19H28N4O2/c1-5-16(13-24)22(12-15-9-7-8-10-20-15)19(25)18-11-17(14(3)4)21-23(18)6-2/h7-11,14,16,24H,5-6,12-13H2,1-4H3
• InChIKey: DPZMQIRPWMHYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(1-hydroxybutan-2-yl)-3-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(1-hydroxybutan-2-yl)-5-isopropyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[1-(hydroxymethyl)propyl]-3-isopropyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1703413
• LogD (pH = 7.4): 2.1878395
• Log P: 2.1880677
• 摩尔折射率: 109.4208 cm^3
• 极化性: 37.54663 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: 2.03
• LOG S: -2.15
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8