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

• ChemBase编号: 691701
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H27N5O/c1-3-24-14(2)11-17(21-24)19(25)23-9-4-5-16(13-23)18-20-8-10-22(18)12-15-6-7-15/h8,10-11,15-16H,3-7,9,12-13H2,1-2H3
• InChIKey: MTTDBEDSNOLLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(1-ethyl-5-methyl-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): 1.4091349
• LogD (pH = 7.4): 2.0469923
• Log P: 2.0757756
• 摩尔折射率: 109.2359 cm^3
• 极化性: 36.79594 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: 0.26
• LOG S: -3.22
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5