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

• ChemBase编号: 678025
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C22H33N5O/c1-16-17(2)24-27(18(16)3)12-9-21(28)25-11-5-8-20(15-25)22-23-10-13-26(22)14-19-6-4-7-19/h10,13,19-20H,4-9,11-12,14-15H2,1-3H3
• InChIKey: JNMRHVVDXJOKAW-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-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(3,4,5-trimethyl-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): 1.8105551
• LogD (pH = 7.4): 2.451073
• Log P: 2.4798906
• 摩尔折射率: 122.6208 cm^3
• 极化性: 42.442432 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: 3.02
• LOG S: -4.58
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6