3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 368117
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(c2n(ccn2)CCOC)CC1)C)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H29N5O2/c1-14-15(2)21-22-17(14)4-5-18(25)23-9-6-16(7-10-23)19-20-8-11-24(19)12-13-26-3/h8,11,16H,4-7,9-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: VNIDFASRGXCTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36539906
• LogD (pH = 7.4): 1.0085499
• Log P: 1.0380524
• 摩尔折射率: 102.1686 cm^3
• 极化性: 38.433754 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7