5-(azepane-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 840906
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1n[nH]c(c1)C1CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2n[nH]c(c2)C2CC2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H33N5O3/c1-16(2)13-28-14-19(23(31)25-12-18-11-21(27-26-18)17-7-8-17)22(30)20(15-28)24(32)29-9-5-3-4-6-10-29/h11,14-17H,3-10,12-13H2,1-2H3,(H,25,31)(H,26,27)
• InChIKey: ZWSFQRQJFHGNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.46429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.161003
• LogD (pH = 7.4): 2.1611245
• Log P: 2.1611264
• 摩尔折射率: 124.0023 cm^3
• 极化性: 46.705566 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -6.38
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6