2-cyclopentyl-1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 526545
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC2CCCC2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)CC1CCCC1
• InChI: InChI=1S/C21H30N6O/c28-20(14-16-4-1-2-5-16)25-12-8-17(9-13-25)21-24-23-19(27(21)18-6-7-18)15-26-11-3-10-22-26/h3,10-11,16-18H,1-2,4-9,12-15H2
• InChIKey: HSEJGVCZUMPDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(cyclopentylacetyl)-4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5029116
• LogD (pH = 7.4): 1.5031809
• Log P: 1.5031843
• 摩尔折射率: 119.7944 cm^3
• 极化性: 41.0041 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6