N-(2-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbamoyl]amino}ethyl)pyridine-3-carboxamide

• ChemBase编号: 386926
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C15H20N6O2/c1-3-21-10-13(11(2)20-21)19-15(23)18-8-7-17-14(22)12-5-4-6-16-9-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,17,22)(H2,18,19,23)
• InChIKey: MEPUBUVNKLKDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbamoyl]amino}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[(1-ethyl-3-methylpyrazol-4-yl)carbamoyl]amino}ethyl)pyridine-3-carboxamide
• 别名: N-[2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)amino]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 11.303572
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3298353
• LogD (pH = 7.4): -0.3246293
• Log P: -0.3245103
• 摩尔折射率: 98.6451 cm^3
• 极化性: 31.944498 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.0
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6