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

• ChemBase编号: 486738
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H21N5O2/c1-11(2)13-9-14(21(3)20-13)16(23)19-8-7-18-15(22)12-5-4-6-17-10-12/h4-6,9-11H,7-8H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: JMGHLVAGYQNMHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.7297735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42350233
• LogD (pH = 7.4): 0.42861462
• Log P: 0.42868045
• 摩尔折射率: 98.5141 cm^3
• 极化性: 32.43143 Å^3
• 极化表面积: 88.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.84
• 极化表面积: 88.91 Å^2