N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetamide

• ChemBase编号: 455462
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(C)nn2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H19N5O2S/c1-12-20-21-16-8-9-18(22-23(12)16)26-11-17(24)19-10-14-7-6-13-4-2-3-5-15(13)25-14/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,19,24)/t14-/m1/s1
• InChIKey: XSDAZLVVYYBBHY-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.80325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8097177
• LogD (pH = 7.4): 1.8099146
• Log P: 1.8099171
• 摩尔折射率: 112.587 cm^3
• 极化性: 38.08884 Å^3
• 极化表面积: 81.41 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.9
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5