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

• ChemBase编号: 666808
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1c(N2CC(CNC(=O)CCCN3CCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCN1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-21-18(25)11-16(13-20-21)23-10-6-15(14-23)12-19-17(24)5-4-9-22-7-2-3-8-22/h11,13,15H,2-10,12,14H2,1H3,(H,19,24)
• InChIKey: QWBILTOEKJUDHE-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}-4-(pyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(pyrrolidin-1-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-(1-pyrrolidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.908636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.900526
• LogD (pH = 7.4): -2.7158458
• Log P: -0.48709047
• 摩尔折射率: 99.92 cm^3
• 极化性: 37.276775 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.61
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7