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

• ChemBase编号: 739193
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C20H29N5O/c1-3-9-25-14-18(15(2)22-25)20(26)24-10-4-5-17(13-24)19-21-8-11-23(19)12-16-6-7-16/h8,11,14,16-17H,3-7,9-10,12-13H2,1-2H3
• InChIKey: ATICQKIRVYWHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4774854
• LogD (pH = 7.4): 2.1154714
• Log P: 2.1442566
• 摩尔折射率: 113.5737 cm^3
• 极化性: 38.6292 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: 1.42
• LOG S: -3.0
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6