4-ethyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 762390
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(nns1)CC)C(C)C
• Canonical SMILES: CCc1nnsc1C(=O)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C15H23N7OS/c1-4-10-13(24-21-18-10)15(23)17-12(9(2)3)14-20-19-11-5-6-16-7-8-22(11)14/h9,12,16H,4-8H2,1-3H3,(H,17,23)
• InChIKey: XLDJMSSJQBXKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.465041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3322992
• LogD (pH = 7.4): -0.8467274
• Log P: 0.5466457
• 摩尔折射率: 94.1358 cm^3
• 极化性: 34.699486 Å^3
• 极化表面积: 97.62 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: 2
• Log P: 0.71
• LOG S: -2.35
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5