2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 562142
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C20H25N7O/c1-15-11-18(21)27(24-15)14-19(28)25-9-2-3-17(13-25)20-23-8-10-26(20)12-16-4-6-22-7-5-16/h4-8,10-11,17H,2-3,9,12-14,21H2,1H3
• InChIKey: KJNDRCDYNWQXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-methyl-1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8665912
• LogD (pH = 7.4): 0.039938785
• Log P: 0.07191502
• 摩尔折射率: 117.5969 cm^3
• 极化性: 40.276714 Å^3
• 极化表面积: 94.86 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.1
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5