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

• ChemBase编号: 584609
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H31N5O/c1-3-4-12-25-15-11-22-20(25)16-9-13-26(14-10-16)21(27)19-17-7-5-6-8-18(17)24(2)23-19/h11,15-16H,3-10,12-14H2,1-2H3
• InChIKey: DIPBHAHFZBAVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4417324
• LogD (pH = 7.4): 3.092509
• Log P: 3.1231685
• 摩尔折射率: 118.9369 cm^3
• 极化性: 40.396152 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.27
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5