N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carboxamide

• ChemBase编号: 345587
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)Nc2sc(nn2)CC)CC1
• Canonical SMILES: CCc1nnc(s1)NC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H25N7OS/c1-2-14-20-22-16(26-14)18-17(25)23-10-7-12(8-11-23)15-21-19-13-6-4-3-5-9-24(13)15/h12H,2-11H2,1H3,(H,18,22,25)
• InChIKey: ZJSPVNNSYLYPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carboxamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.302194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3838751
• LogD (pH = 7.4): 1.3838629
• Log P: 1.3843857
• 摩尔折射率: 104.1058 cm^3
• 极化性: 37.450516 Å^3
• 极化表面积: 88.83 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: 1.13
• LOG S: -2.91
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3