(1R,5S,6S)-6-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 621956
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(n(c(nn1)C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)Cn1cccn1
• InChI: InChI=1S/C18H27N7/c1-23-17(12-25-6-2-5-20-25)21-22-18(23)13-3-7-24(8-4-13)11-16-14-9-19-10-15(14)16/h2,5-6,13-16,19H,3-4,7-12H2,1H3/t14-,15+,16+
• InChIKey: GOWPSFFSNXYBRJ-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-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): -7.1978073
• LogD (pH = 7.4): -5.8163214
• Log P: -0.56536824
• 摩尔折射率: 110.0491 cm^3
• 极化性: 37.236523 Å^3
• 极化表面积: 63.8 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.07
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5