(1R,5S,6S)-6-({4-[4-cyclopropyl-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: 651988
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: c1(n(c(nn1)C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H29N7/c1-6-22-26(7-1)13-19-23-24-20(27(19)15-2-3-15)14-4-8-25(9-5-14)12-18-16-10-21-11-17(16)18/h1,6-7,14-18,21H,2-5,8-13H2/t16-,17+,18+
• InChIKey: VUEVDHALDLFKLP-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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): -6.7312937
• LogD (pH = 7.4): -5.3468895
• Log P: -0.09980372
• 摩尔折射率: 117.2603 cm^3
• 极化性: 40.18998 Å^3
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.24
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 6