(1s,4s)-4-{4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 766761
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCc2n(c(nn2)C(C)C)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H28N8O/c1-12(2)17-22-21-16-7-8-24(9-10-25(16)17)18(27)15-11-26(23-20-15)14-5-3-13(19)4-6-14/h11-14H,3-10,19H2,1-2H3/t13-,14+
• InChIKey: VXMBMUWEJPTFMI-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-(4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2,3-triazol-1-yl)cyclohexan-1-amine
• 别名: (cis-4-{4-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6441357
• LogD (pH = 7.4): -2.3569446
• Log P: 0.3842116
• 摩尔折射率: 114.5392 cm^3
• 极化性: 38.529263 Å^3
• 极化表面积: 107.75 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: 6
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.8
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 3