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

• ChemBase编号: 447935
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C23H27N5O/c1-26-21(18-6-3-2-4-7-18)14-20(25-26)23(29)28-12-5-8-19(16-28)22-24-11-13-27(22)15-17-9-10-17/h2-4,6-7,11,13-14,17,19H,5,8-10,12,15-16H2,1H3
• InChIKey: GOLDWCHIJANLJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4199946
• LogD (pH = 7.4): 3.0578494
• Log P: 3.0866327
• 摩尔折射率: 124.3513 cm^3
• 极化性: 44.129658 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.05
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5