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

• ChemBase编号: 752991
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)12-16-21-23-18(25(16)3)13-7-6-10-26(11-13)19(27)17-14-8-4-5-9-15(14)20-22-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,20,22)
• InChIKey: FGNWKNIQOXZHDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34951878
• LogD (pH = 7.4): 0.6362823
• Log P: 0.6881424
• 摩尔折射率: 106.5932 cm^3
• 极化性: 40.30124 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.01
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4