N-[2-({[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 583833
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1C(C)C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H22N6O2/c1-11(2)22-14(9-12(3)21-22)20-16(24)19-8-7-18-15(23)13-5-4-6-17-10-13/h4-6,9-11H,7-8H2,1-3H3,(H,18,23)(H2,19,20,24)
• InChIKey: RVZMCOMSFSQEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[(2-isopropyl-5-methylpyrazol-3-yl)carbamoyl]amino}ethyl)pyridine-3-carboxamide
• 别名: N-[2-({[(1-isopropyl-3-methyl-1H-pyrazol-5-yl)amino]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.19026
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17574362
• LogD (pH = 7.4): 0.18128397
• Log P: 0.18135573
• 摩尔折射率: 102.3172 cm^3
• 极化性: 33.776962 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: 1.16
• LOG S: -2.6
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6