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

• ChemBase编号: 641234
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O3/c1-11-17(12(2)22-18(11)13(3)25)19(27)20-8-14-5-6-24(10-14)15-7-16(26)23(4)21-9-15/h7,9,14,22H,5-6,8,10H2,1-4H3,(H,20,27)
• InChIKey: CFUFAVXKPJORLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5183935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18537179
• LogD (pH = 7.4): -0.1853995
• Log P: -0.18537048
• 摩尔折射率: 105.3961 cm^3
• 极化性: 37.983017 Å^3
• 极化表面积: 97.87 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: 2
• Log P: -0.24
• LOG S: -3.01
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5