1-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 328363
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)15-8-16(22(3)21-15)18(26)19-9-13-5-6-24(11-13)14-7-17(25)23(4)20-10-14/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,19,26)
• InChIKey: NTWMHMKENBYLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26678997
• LogD (pH = 7.4): 0.26686653
• Log P: 0.26686755
• 摩尔折射率: 112.7399 cm^3
• 极化性: 37.015205 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.63
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5