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

• ChemBase编号: 504477
• 分子式: C16H21ClN6O2
• 平均质量: 364.82994
• 单一同位素质量: 364.14145162
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H21ClN6O2/c1-10-14(17)15(22(3)20-10)16(25)18-7-11-4-5-23(9-11)12-6-13(24)21(2)19-8-12/h6,8,11H,4-5,7,9H2,1-3H3,(H,18,25)
• InChIKey: SWAIYVFRJOPQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,3-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2,5-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1,3-dimethyl-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: 13.348817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37263432
• LogD (pH = 7.4): -0.37261066
• Log P: -0.3726099
• 摩尔折射率: 108.3433 cm^3
• 极化性: 35.325855 Å^3
• 极化表面积: 82.83 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: 1
• Log P: -0.94
• LOG S: -2.37
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4