5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 601142
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-4-6-24-13(2)16(11-21-24)18(26)19-9-14-5-7-23(12-14)15-8-17(25)22(3)20-10-15/h8,10-11,14H,4-7,9,12H2,1-3H3,(H,19,26)
• InChIKey: HKHYBKWRJFGMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7666445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05082063
• LogD (pH = 7.4): 0.050865058
• Log P: 0.05086579
• 摩尔折射率: 113.4918 cm^3
• 极化性: 37.015892 Å^3
• 极化表面积: 82.83 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: 0.43
• LOG S: -2.18
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6