5-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 472336
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H24N6O/c1-11-3-4-14-13(9-11)15(20-19-14)17(24)23-7-5-12(6-8-23)16-21-18-10-22(16)2/h10-12H,3-9H2,1-2H3,(H,19,20)
• InChIKey: ZNRCGWKWFGUPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 5-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 5-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.263041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64587
• LogD (pH = 7.4): 0.6460725
• Log P: 0.6461339
• 摩尔折射率: 94.4063 cm^3
• 极化性: 34.100956 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -5.44
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2