4-(1-butyl-1H-imidazol-2-yl)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 344104
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C19H29N5O/c1-4-6-10-22-13-9-20-18(22)16-7-11-23(12-8-16)19(25)17-14-15(3)24(5-2)21-17/h9,13-14,16H,4-8,10-12H2,1-3H3
• InChIKey: YKOWOUQKOHUMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-1H-imidazol-2-yl)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 4-(1-butylimidazol-2-yl)-1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7817531
• LogD (pH = 7.4): 2.4325304
• Log P: 2.4631898
• 摩尔折射率: 111.3215 cm^3
• 极化性: 37.520134 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.48
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6