3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 685794
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C23H27N5O/c29-23(20-5-1-4-19(14-20)16-28-12-3-9-25-28)27-11-2-6-21(17-27)22-24-10-13-26(22)15-18-7-8-18/h1,3-5,9-10,12-14,18,21H,2,6-8,11,15-17H2
• InChIKey: MBMGFFIPULEMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1912687
• LogD (pH = 7.4): 2.8292441
• Log P: 2.8580291
• 摩尔折射率: 124.3222 cm^3
• 极化性: 42.762955 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.97
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6