4-chloro-1-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 741994
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCC(C1)c1[nH]ncc1)nn2C
• InChI: InChI=1S/C17H20ClN5/c1-22-16-6-2-5-13(18)17(16)15(21-22)11-23-9-3-4-12(10-23)14-7-8-19-20-14/h2,5-8,12H,3-4,9-11H2,1H3,(H,19,20)
• InChIKey: OWAPDEFKKBPGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 14.3654785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32902473
• LogD (pH = 7.4): 2.033126
• Log P: 2.5058744
• 摩尔折射率: 104.4431 cm^3
• 极化性: 36.445435 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: 2.66
• LOG S: -2.87
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3