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

• ChemBase编号: 765743
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H29N5O2/c1-15-13-16(2)24(21-15)9-6-18(25)23-8-4-5-17(14-23)19-20-7-10-22(19)11-12-26-3/h7,10,13,17H,4-6,8-9,11-12,14H2,1-3H3
• InChIKey: JDPOXTYPBCZWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.032712363
• LogD (pH = 7.4): 0.6664885
• Log P: 0.6943478
• 摩尔折射率: 112.0801 cm^3
• 极化性: 38.431942 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 1.11
• LOG S: -2.77
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7