4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 713181
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)Cn1ccnc1C)C)C
• InChI: InChI=1S/C19H29N5O/c1-14(2)11-17-12-18(22(4)21-17)19(25)23-8-5-16(6-9-23)13-24-10-7-20-15(24)3/h7,10,12,14,16H,5-6,8-9,11,13H2,1-4H3
• InChIKey: HYHKUNDCZNKEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66860336
• LogD (pH = 7.4): 1.4370515
• Log P: 1.6813473
• 摩尔折射率: 110.7099 cm^3
• 极化性: 37.441074 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5