3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 686691
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(Cn2c(ncc2)C)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H27N5O/c1-13-14(2)20-21-17(13)6-7-18(24)23-9-4-5-16(12-23)11-22-10-8-19-15(22)3/h8,10,16H,4-7,9,11-12H2,1-3H3,(H,20,21)
• InChIKey: TYYGZDFYQRHBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1145091
• LogD (pH = 7.4): 0.883196
• Log P: 1.1273657
• 摩尔折射率: 95.5691 cm^3
• 极化性: 35.891853 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.35
• LOG S: -2.75
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5