N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 565818
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H21N5O2S/c1-22(12-17-21-15-6-2-3-7-16(15)27-17)19(26)13-24-18(25)10-14(11-20-24)23-8-4-5-9-23/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3
• InChIKey: FZJYWIQLCXQLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.579576
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0643314
• LogD (pH = 7.4): 1.0643816
• Log P: 1.0643822
• 摩尔折射率: 104.8033 cm^3
• 极化性: 40.313637 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.36
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5