1,5-dimethyl-3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 745124
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H24N6O/c1-13-4-5-16-15(10-13)18(22-24(16)3)19(26)25-8-6-14(7-9-25)11-17-21-20-12-23(17)2/h4-5,10,12,14H,6-9,11H2,1-3H3
• InChIKey: LJNVALQFNKPZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}indazole
• 别名: 1,5-dimethyl-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3424287
• LogD (pH = 7.4): 1.3433588
• Log P: 1.3433707
• 摩尔折射率: 113.7098 cm^3
• 极化性: 38.5408 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.32
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3