1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 433973
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCn1nccc1C
• InChI: InChI=1S/C20H29N5O/c1-16-7-9-22-25(16)12-8-19(26)23-11-3-6-18(15-23)20-21-10-13-24(20)14-17-4-2-5-17/h7,9-10,13,17-18H,2-6,8,11-12,14-15H2,1H3
• InChIKey: VLZDSJGEYHWUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1680753
• LogD (pH = 7.4): 1.8063107
• Log P: 1.8350991
• 摩尔折射率: 112.9881 cm^3
• 极化性: 38.919144 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: 2.1
• LOG S: -3.58
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6