N-(1-benzothiophen-2-ylmethyl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 733041
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H22N4O2S/c25-19(21-13-17-10-15-6-2-3-7-18(15)27-17)14-24-20(26)11-16(12-22-24)23-8-4-1-5-9-23/h2-3,6-7,10-12H,1,4-5,8-9,13-14H2,(H,21,25)
• InChIKey: CAAHMUBBJOMACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(1-benzothien-2-ylmethyl)-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.162933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0803463
• LogD (pH = 7.4): 2.0803466
• Log P: 2.0803466
• 摩尔折射率: 107.2341 cm^3
• 极化性: 41.170704 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5