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

• ChemBase编号: 691075
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1c(N2CC(CNC(=O)c3c4ccn(c4ccc3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23N5O2/c1-23-8-7-16-17(4-3-5-18(16)23)20(27)21-11-14-6-9-25(13-14)15-10-19(26)24(2)22-12-15/h3-5,7-8,10,12,14H,6,9,11,13H2,1-2H3,(H,21,27)
• InChIKey: RYKQIQCQEKJVDH-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}-1H-indole-4-carboxamide
• IUPAC传统名: 1-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}indole-4-carboxamide
• 别名: 1-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1H-indole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.329142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8665508
• LogD (pH = 7.4): 0.8665521
• Log P: 0.8665521
• 摩尔折射率: 106.1493 cm^3
• 极化性: 39.91515 Å^3
• 极化表面积: 69.94 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.42
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4