N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 367630
• 分子式: C10H13N5O2S
• 平均质量: 267.30752
• 单一同位素质量: 267.07899568
• SMILES: c1(c(nns1)C)CN(C(=O)C1=NNC(=O)CC1)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C10H13N5O2S/c1-6-8(18-14-11-6)5-15(2)10(17)7-3-4-9(16)13-12-7/h3-5H2,1-2H3,(H,13,16)
• InChIKey: MZTCLEQRMVMCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24527678
• LogD (pH = 7.4): -0.24529763
• Log P: -0.2452756
• 摩尔折射率: 66.0641 cm^3
• 极化性: 24.500153 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.18
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 3