1-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 474492
• 分子式: C13H18ClN5
• 平均质量: 279.76852
• 单一同位素质量: 279.12507328
• SMILES: n1(C2CN(Cc3c(c(n[nH]3)C)Cl)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C13H18ClN5/c1-8-4-9(2)19(17-8)11-5-18(6-11)7-12-13(14)10(3)15-16-12/h4,11H,5-7H2,1-3H3,(H,15,16)
• InChIKey: HOHZFJQFYCEXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]azetidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.743305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1801412
• LogD (pH = 7.4): 1.3208762
• Log P: 1.3229971
• 摩尔折射率: 87.9967 cm^3
• 极化性: 28.829792 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.95
• LOG S: -1.9
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3