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

• ChemBase编号: 322491
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCO)c(n(nc1)CCC)C
• Canonical SMILES: OCCCN(C(=O)c1cnn(c1C)CCC)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-3-8-21-14(2)16(12-19-21)17(23)20(9-5-10-22)13-15-6-4-7-18-11-15/h4,6-7,11-12,22H,3,5,8-10,13H2,1-2H3
• InChIKey: JQTHYPXAEGHULW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58234084
• LogD (pH = 7.4): 0.65363836
• Log P: 0.65464836
• 摩尔折射率: 101.8689 cm^3
• 极化性: 33.869614 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: 0.2
• LOG S: -1.69
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8