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

• ChemBase编号: 611110
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1c(N2CC(CNC(=O)c3cc4[nH]ccc4cc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21N5O2/c1-23-18(25)9-16(11-22-23)24-7-5-13(12-24)10-21-19(26)15-3-2-14-4-6-20-17(14)8-15/h2-4,6,8-9,11,13,20H,5,7,10,12H2,1H3,(H,21,26)
• InChIKey: XTIMEKSIJOEGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.642875
• LogD (pH = 7.4): 0.642876
• Log P: 0.642876
• 摩尔折射率: 101.2526 cm^3
• 极化性: 38.152447 Å^3
• 极化表面积: 80.8 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: 2
• Log P: 0.25
• LOG S: -3.29
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4