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

• ChemBase编号: 754828
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: c1(cc([nH]n1)N)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H19N7O2/c1-20-13(22)4-10(7-17-20)21-3-2-9(8-21)6-16-14(23)11-5-12(15)19-18-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,23)(H3,15,18,19)
• InChIKey: KJICCPNURZXFNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.790991
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5055776
• LogD (pH = 7.4): -1.5072058
• Log P: -1.5054866
• 摩尔折射率: 87.4352 cm^3
• 极化性: 31.006498 Å^3
• 极化表面积: 119.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -2.41
• LOG S: -0.77
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 4