3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 435755
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1CCOC)C
• InChI: InChI=1S/C19H29N5O2/c1-4-8-24-14-17(15(2)21-24)19(25)23-9-5-6-16(13-23)18-20-7-10-22(18)11-12-26-3/h7,10,14,16H,4-6,8-9,11-13H2,1-3H3
• InChIKey: WEGJHIWBTAFMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6579674
• LogD (pH = 7.4): 1.2888813
• Log P: 1.3167037
• 摩尔折射率: 112.6752 cm^3
• 极化性: 38.22372 Å^3
• 极化表面积: 65.18 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: 0.53
• LOG S: -2.27
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7