4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 610784
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)c1nccn1CC1CC1)CC(C)C
• InChI: InChI=1S/C22H33N5O/c1-4-27-20(14-19(24-27)13-16(2)3)22(28)25-10-7-18(8-11-25)21-23-9-12-26(21)15-17-5-6-17/h9,12,14,16-18H,4-8,10-11,13,15H2,1-3H3
• InChIKey: RKNRVDQXBSARQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.13752
• LogD (pH = 7.4): 2.787433
• Log P: 2.8179514
• 摩尔折射率: 122.8577 cm^3
• 极化性: 42.309338 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.39
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7