3-(1-methyl-1H-imidazole-2-carbonyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 782818
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H21N5O3/c1-12-5-6-16(27-12)14-10-15(22-21-14)19(26)24-8-3-4-13(11-24)17(25)18-20-7-9-23(18)2/h5-7,9-10,13H,3-4,8,11H2,1-2H3,(H,21,22)
• InChIKey: NYXHNJIWTMXYNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.237834
• LogD (pH = 7.4): 1.231776
• Log P: 1.2543151
• 摩尔折射率: 100.1732 cm^3
• 极化性: 38.14454 Å^3
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.666356
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: -0.01
• LOG S: -3.18
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5