N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-N-(thian-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 405524
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(C1CCSCC1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C15H25N5OS/c1-19(12-6-8-22-9-7-12)15(21)14-10-20(18-17-14)13-4-2-11(16)3-5-13/h10-13H,2-9,16H2,1H3/t11-,13+
• InChIKey: JYUXYRCYNCUKEG-BJHJDKERSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-N-(thian-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-N-(thian-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1654992
• LogD (pH = 7.4): -1.8787472
• Log P: 0.8624032
• 摩尔折射率: 100.6125 cm^3
• 极化性: 34.270313 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3