(1R,5S,6S)-6-[1-(2,3-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 860563
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1c(c(ccc1)C)C)[C@@H]1[C@@H]2[C@H]1CNC2
• Canonical SMILES: Cc1cccc(c1C)n1nc(nc1[C@@H]1[C@@H]2[C@H]1CNC2)Cn1cncn1
• InChI: InChI=1S/C18H21N7/c1-11-4-3-5-15(12(11)2)25-18(17-13-6-19-7-14(13)17)22-16(23-25)8-24-10-20-9-21-24/h3-5,9-10,13-14,17,19H,6-8H2,1-2H3/t13-,14+,17+
• InChIKey: HGNHBKRBABHPMO-HALDLXJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-[1-(2,3-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-[2-(2,3-dimethylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r*)-6-[1-(2,3-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5811827
• LogD (pH = 7.4): -1.2781669
• Log P: 1.7825338
• 摩尔折射率: 108.6883 cm^3
• 极化性: 36.526062 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.76
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4