1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 673916
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC(CC1)c1nccn1C(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-12(2)22-10-7-18-16(22)14-5-8-21(9-6-14)17(23)15-11-13(3)19-20(15)4/h7,10-12,14H,5-6,8-9H2,1-4H3
• InChIKey: PDMONRSDSYEPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35277325
• LogD (pH = 7.4): 0.9927587
• Log P: 1.0218256
• 摩尔折射率: 101.558 cm^3
• 极化性: 33.83944 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.53
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3