N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 763098
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N5O2S/c1-3-4-15-20-14(11-25-15)17(24)18-8-12-5-6-22(10-12)13-7-16(23)21(2)19-9-13/h7,9,11-12H,3-6,8,10H2,1-2H3,(H,18,24)
• InChIKey: OVTNVHUUSWZDJZ-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}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8569237
• LogD (pH = 7.4): 0.8569263
• Log P: 0.8569264
• 摩尔折射率: 98.6711 cm^3
• 极化性: 36.255947 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: 1.77
• LOG S: -3.35
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6