3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 823179
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1c(N2CC(CNC(=O)CCc3c(ncs3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N5O2S/c1-12-15(25-11-19-12)3-4-16(23)18-8-13-5-6-22(10-13)14-7-17(24)21(2)20-9-14/h7,9,11,13H,3-6,8,10H2,1-2H3,(H,18,23)
• InChIKey: MCJNGCKHVIPSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.40338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.108884275
• LogD (pH = 7.4): -0.108553745
• Log P: -0.10854952
• 摩尔折射率: 98.5565 cm^3
• 极化性: 36.44762 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.9
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6