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

• ChemBase编号: 832545
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1nccn1CC1CC1)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-26-19(12-18(23-26)15(2)3)21(27)25-10-5-6-17(14-25)20-22-9-11-24(20)13-16-7-8-16/h9,11-12,15-17H,4-8,10,13-14H2,1-3H3
• InChIKey: GOKFZWDHWSNFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(1-ethyl-3-isopropyl-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): 2.118551
• LogD (pH = 7.4): 2.756473
• Log P: 2.7852573
• 摩尔折射率: 118.1286 cm^3
• 极化性: 40.469177 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: 1.14
• LOG S: -2.87
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6