1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 503883
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(n2nnc(c2)CC(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)n1nnc(c1)CC(C)C)C(C)C
• InChI: InChI=1S/C20H32N6O/c1-6-25-19(12-18(22-25)15(4)5)20(27)24-9-7-17(8-10-24)26-13-16(21-23-26)11-14(2)3/h12-15,17H,6-11H2,1-5H3
• InChIKey: RAWASPJOECRSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7710865
• LogD (pH = 7.4): 2.7711592
• Log P: 2.7711601
• 摩尔折射率: 129.4016 cm^3
• 极化性: 40.32729 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: 2.03
• LOG S: -3.65
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6