3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 442168
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N5O2/c1-14-4-7-19(28-14)17-11-18(24-23-17)21(27)26-9-2-3-16(13-26)20-22-8-10-25(20)12-15-5-6-15/h4,7-8,10-11,15-16H,2-3,5-6,9,12-13H2,1H3,(H,23,24)
• InChIKey: BUPCRQPIQPLSIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.668123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5558375
• LogD (pH = 7.4): 2.1716511
• Log P: 2.2227647
• 摩尔折射率: 106.6759 cm^3
• 极化性: 41.0132 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.91
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5