4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 622816
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H29N5O/c1-14-18(19(24-23-14)16-5-6-16)21(27)25-10-7-17(8-11-25)20-22-9-12-26(20)13-15-3-2-4-15/h9,12,15-17H,2-8,10-11,13H2,1H3,(H,23,24)
• InChIKey: SRNIAZSXHGKENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.862801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3723913
• LogD (pH = 7.4): 2.0227036
• Log P: 2.053242
• 摩尔折射率: 106.1832 cm^3
• 极化性: 39.745163 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.65
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5