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

• ChemBase编号: 791095
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(c(nn2)Cn2nccc2)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2)Cn1cccn1
• InChI: InChI=1S/C19H27N7O/c1-2-26-16(12-25-7-3-6-21-25)22-23-18(26)13-4-8-24(9-5-13)19(27)17-14-10-20-11-15(14)17/h3,6-7,13-15,17,20H,2,4-5,8-12H2,1H3/t14-,15+,17+
• InChIKey: RZGDTSUZIZFRDL-QLPKVWCKSA-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]piperidine-1-carbonyl}-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]piperidine-1-carbonyl}-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}carbonyl)-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): -4.2221274
• LogD (pH = 7.4): -4.053901
• Log P: -0.982447
• 摩尔折射率: 114.5261 cm^3
• 极化性: 38.859932 Å^3
• 极化表面积: 80.87 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: -0.24
• LOG S: -3.0
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5