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

• ChemBase编号: 419274
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC(C)(C)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)CC(C)(C)C
• InChI: InChI=1S/C20H30N6O/c1-20(2,3)13-18(27)24-11-7-15(8-12-24)19-23-22-17(26(19)16-5-6-16)14-25-10-4-9-21-25/h4,9-10,15-16H,5-8,11-14H2,1-3H3
• InChIKey: OFRPEDAJZDHOPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3775476
• LogD (pH = 7.4): 1.3778166
• Log P: 1.37782
• 摩尔折射率: 116.8697 cm^3
• 极化性: 39.889168 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: 1.47
• LOG S: -3.16
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6