3,5-dimethyl-1-[1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)azetidin-3-yl]-1H-pyrazole

• ChemBase编号: 726831
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(C2CN(C(=O)c3n[nH]c(c3)Cn3c(ncc3)C(C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C19H25N7O/c1-12(2)18-20-5-6-24(18)9-15-8-17(22-21-15)19(27)25-10-16(11-25)26-14(4)7-13(3)23-26/h5-8,12,16H,9-11H2,1-4H3,(H,21,22)
• InChIKey: LMGLKOMSVOMWNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.508231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5619173
• LogD (pH = 7.4): 1.3778301
• Log P: 1.5262942
• 摩尔折射率: 114.6637 cm^3
• 极化性: 38.34345 Å^3
• 极化表面积: 84.63 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: -0.77
• LOG S: -2.53
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5