N-(1-{[methyl(2-methylpropyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 836411
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)Cn1ncc(c1)NC(=O)c1ccccn1)C)C
• InChI: InChI=1S/C16H21N5O2/c1-12(2)9-20(3)15(22)11-21-10-13(8-18-21)19-16(23)14-6-4-5-7-17-14/h4-8,10,12H,9,11H2,1-3H3,(H,19,23)
• InChIKey: NISIDRNHHWWMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[methyl(2-methylpropyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(1-{[methyl(2-methylpropyl)carbamoyl]methyl}pyrazol-4-yl)pyridine-2-carboxamide
• 别名: N-(1-{2-[isobutyl(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.113212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0238436
• LogD (pH = 7.4): 1.0238636
• Log P: 1.0238646
• 摩尔折射率: 99.4104 cm^3
• 极化性: 32.974022 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5