4-chloro-1-methyl-3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-1H-indazole

• ChemBase编号: 364750
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H21ClN6O/c1-12-19-16(21-25-12)11-24-8-6-23(7-9-24)10-14-17-13(18)4-3-5-15(17)22(2)20-14/h3-5H,6-11H2,1-2H3
• InChIKey: BUSDQDJJMYNRLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.375659
• LogD (pH = 7.4): 2.0943897
• Log P: 2.1185088
• 摩尔折射率: 109.3446 cm^3
• 极化性: 38.119972 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.9
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 4