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

• ChemBase编号: 491902
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(cn(cc1)C(C)(C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2,3)24-8-6-15(13-24)18(26)20-10-14-5-7-23(12-14)16-9-17(25)22(4)21-11-16/h6,8-9,11,13-14H,5,7,10,12H2,1-4H3,(H,20,26)
• InChIKey: KHGVJTNPSMLJEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.880049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9016328
• LogD (pH = 7.4): 0.90163386
• Log P: 0.90163386
• 摩尔折射率: 103.6272 cm^3
• 极化性: 37.963432 Å^3
• 极化表面积: 69.94 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.28
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5