4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-ethylpiperidin-4-yl)piperidine

• ChemBase编号: 692929
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: c1(n(c(nn1)C1CCN(C2CCN(CC2)CC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C21H33N7/c1-2-25-12-8-18(9-13-25)26-14-6-17(7-15-26)21-24-23-20(28(21)19-4-5-19)16-27-11-3-10-22-27/h3,10-11,17-19H,2,4-9,12-16H2,1H3
• InChIKey: OVMREBFDSQVKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-ethylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-ethylpiperidin-4-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1'-ethyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3928237
• LogD (pH = 7.4): -1.7513524
• Log P: 0.802369
• 摩尔折射率: 124.5466 cm^3
• 极化性: 42.757313 Å^3
• 极化表面积: 55.01 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: 0
• Log P: 1.43
• LOG S: -2.21
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6