3-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 658414
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2ncc(c2)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H24N6OS/c1-15-10-22-25(11-15)8-4-18(26)23-6-2-16(3-7-23)19-20-5-9-24(19)12-17-13-27-14-21-17/h5,9-11,13-14,16H,2-4,6-8,12H2,1H3
• InChIKey: GDBPPHHTKADMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methylpyrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-[1-(1,3-thiazol-4-ylmethyl)-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): 0.57746136
• LogD (pH = 7.4): 1.205249
• Log P: 1.2326436
• 摩尔折射率: 115.7894 cm^3
• 极化性: 39.678814 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.51
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6