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

• ChemBase编号: 724547
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24N6OS/c26-18(5-1-3-15-9-22-23-10-15)24-7-2-4-16(11-24)19-20-6-8-25(19)12-17-13-27-14-21-17/h6,8-10,13-14,16H,1-5,7,11-12H2,(H,22,23)
• InChIKey: ZZFJLIGZCNBGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-4-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(1H-pyrazol-4-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(1H-pyrazol-4-yl)butanoyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.922142
• LogD (pH = 7.4): 1.5375112
• Log P: 1.5633432
• 摩尔折射率: 105.1038 cm^3
• 极化性: 39.752926 Å^3
• 极化表面积: 79.7 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: 0.64
• LOG S: -2.54
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7