5-butyl-N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]pyridine-2-carboxamide

• ChemBase编号: 718779
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1ncc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H26N4O/c1-4-5-6-15-7-10-17(20-12-15)19(24)22-18-13(2)11-21-23(18)14(3)16-8-9-16/h7,10-12,14,16H,4-6,8-9H2,1-3H3,(H,22,24)
• InChIKey: JXRNODMGQSGIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]pyridine-2-carboxamide
• IUPAC传统名: 5-butyl-N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]pyridine-2-carboxamide
• 别名: 5-butyl-N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.167541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.308095
• LogD (pH = 7.4): 4.3081594
• Log P: 4.308161
• 摩尔折射率: 107.4655 cm^3
• 极化性: 36.304882 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.56
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7