N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 401014
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1c(N2CCOCC2)nccc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cccnc1N1CCOCC1)C)CC
• InChI: InChI=1S/C19H27N5O2/c1-4-15(5-2)24-17(14(3)13-21-24)22-19(25)16-7-6-8-20-18(16)23-9-11-26-12-10-23/h6-8,13,15H,4-5,9-12H2,1-3H3,(H,22,25)
• InChIKey: TUMCLWRLZJKZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-morpholin-4-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.556735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0702052
• LogD (pH = 7.4): 3.1788666
• Log P: 3.1804593
• 摩尔折射率: 114.6645 cm^3
• 极化性: 38.223328 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.04
• LOG S: -3.55
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6