3-(1-methyl-1H-imidazole-2-carbonyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 619592
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)C2CN(C(=O)c3oc(cc3)Cn3nccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O3/c1-22-11-8-20-18(22)17(25)14-4-2-9-23(12-14)19(26)16-6-5-15(27-16)13-24-10-3-7-21-24/h3,5-8,10-11,14H,2,4,9,12-13H2,1H3
• InChIKey: PTTWEOCVXXDZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.688867
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8535182
• LogD (pH = 7.4): 0.8696174
• Log P: 0.8698273
• 摩尔折射率: 110.0879 cm^3
• 极化性: 36.81729 Å^3
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.15
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5