N-(1-methyl-1H-indazol-5-yl)-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 712532
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1n(c2c(c1)cc(NC(=O)c1cc(CN(CC3(COC3)C)C)ccc1)cc2)C
• Canonical SMILES: CN(CC1(C)COC1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C22H26N4O2/c1-22(14-28-15-22)13-25(2)12-16-5-4-6-17(9-16)21(27)24-19-7-8-20-18(10-19)11-23-26(20)3/h4-11H,12-15H2,1-3H3,(H,24,27)
• InChIKey: RBELXBZWVCHWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-5-yl)-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: 3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(1-methylindazol-5-yl)benzamide
• 别名: N-(1-methyl-1H-indazol-5-yl)-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.467194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19760866
• LogD (pH = 7.4): 1.5540746
• Log P: 2.6757307
• 摩尔折射率: 123.5469 cm^3
• 极化性: 43.39708 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.84
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6