3-cyclopentyl-1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 511409
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC2CCCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC1CCCC1)Cn1cncc1
• InChI: InChI=1S/C21H32N6O/c1-2-27-19(15-25-14-11-22-16-25)23-24-21(27)18-9-12-26(13-10-18)20(28)8-7-17-5-3-4-6-17/h11,14,16-18H,2-10,12-13,15H2,1H3
• InChIKey: VVSZBANOQJFCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-cyclopentylpropanoyl)-4-[4-ethyl-5-(1H-imidazol-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): 0.9908744
• LogD (pH = 7.4): 1.4556332
• Log P: 1.5163424
• 摩尔折射率: 110.8809 cm^3
• 极化性: 41.7338 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.1
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7