5-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 564992
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCN(CC1)c1cnn(c(=O)c1)C)nn2C
• InChI: InChI=1S/C18H21ClN6O/c1-22-16-5-3-4-14(19)18(16)15(21-22)12-24-6-8-25(9-7-24)13-10-17(26)23(2)20-11-13/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: NDOFQCZDWILNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(4-chloro-1-methylindazol-3-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.43
• LOG S: -3.14
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.28983915
• LogD (pH = 7.4): 1.2575476
• Log P: 1.3061736
• 摩尔折射率: 114.7282 cm^3
• 极化性: 39.594917 Å^3
• 极化表面积: 56.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0