1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 708572
• 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)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C22H33N5O/c1-16-17(2)24-27(18(16)3)13-9-21(28)25-11-7-20(8-12-25)22-23-10-14-26(22)15-19-5-4-6-19/h10,14,19-20H,4-9,11-13,15H2,1-3H3
• InChIKey: FDAVUANDRLPZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 4-[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): 1.6409348
• LogD (pH = 7.4): 2.2934318
• Log P: 2.3239832
• 摩尔折射率: 122.7748 cm^3
• 极化性: 42.44252 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: 2.97
• LOG S: -4.53
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6