(1R,5S,6S)-6-({4-[4-ethyl-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: 516912
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(n(c(nn1)C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)Cn1cccn1
• InChI: InChI=1S/C19H29N7/c1-2-26-18(13-25-7-3-6-21-25)22-23-19(26)14-4-8-24(9-5-14)12-17-15-10-20-11-16(15)17/h3,6-7,14-17,20H,2,4-5,8-13H2,1H3/t15-,16+,17+
• InChIKey: CZORPZOVIYODBP-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[4-ethyl-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-ethyl-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-ethyl-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

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.840564
• LogD (pH = 7.4): -5.4577384
• Log P: -0.2085603
• 摩尔折射率: 114.7977 cm^3
• 极化性: 39.076183 Å^3
• 极化表面积: 63.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.32
• 极化表面积: 63.8 Å^2