4-{5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 779295
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(nn1Cc1cc(ccc1)C)c1ccc(C(=O)N)cc1)[C@@H]1[C@@H]2[C@H]1CNC2
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1[C@@H]1[C@@H]2[C@H]1CNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H23N5O/c1-13-3-2-4-14(9-13)12-27-22(19-17-10-24-11-18(17)19)25-21(26-27)16-7-5-15(6-8-16)20(23)28/h2-9,17-19,24H,10-12H2,1H3,(H2,23,28)/t17-,18+,19+
• InChIKey: LPQQYKOMHDZSCE-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-[5-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-yl]-1-(3-methylbenzyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.912766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65672606
• LogD (pH = 7.4): -0.3599587
• Log P: 2.7069376
• 摩尔折射率: 131.0901 cm^3
• 极化性: 41.677174 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5