N-(3-hydroxypropyl)-1-methyl-3-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 456905
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cc(nn1C)CC(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H26N4O2/c1-14(2)11-16-12-17(21(3)20-16)18(24)22(9-4-10-23)13-15-5-7-19-8-6-15/h5-8,12,14,23H,4,9-11,13H2,1-3H3
• InChIKey: VVKFRJYPMSCGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-methyl-3-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-methyl-5-(2-methylpropyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(3-hydroxypropyl)-3-isobutyl-1-methyl-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94956696
• LogD (pH = 7.4): 1.057631
• Log P: 1.0592517
• 摩尔折射率: 105.6921 cm^3
• 极化性: 35.707073 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: -0.07
• LOG S: -1.56
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8