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

• ChemBase编号: 771169
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1c(N2CC(CNC(=O)c3c(n[nH]c3)CCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCCc1n[nH]cc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O2/c1-3-4-15-14(10-19-21-15)17(25)18-8-12-5-6-23(11-12)13-7-16(24)22(2)20-9-13/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,18,25)(H,19,21)
• InChIKey: OITJSTREXXHZQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.610715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12461731
• LogD (pH = 7.4): 0.12450558
• Log P: 0.124772735
• 摩尔折射率: 97.6729 cm^3
• 极化性: 35.25923 Å^3
• 极化表面积: 93.69 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: 2
• Log P: 0.37
• LOG S: -2.03
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6