1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 405644
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC(n2nnc(c2)C(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H30N6O/c1-13-14(2)21-24(15(13)3)12-18(26)23-9-7-16(8-10-23)25-11-17(20-22-25)19(4,5)6/h11,16H,7-10,12H2,1-6H3
• InChIKey: MNTDYHQHKQMCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1493733
• LogD (pH = 7.4): 2.1515965
• Log P: 2.151625
• 摩尔折射率: 124.5193 cm^3
• 极化性: 38.6203 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.8
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4