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

• ChemBase编号: 651950
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C25H27N3O2/c1-27-23(21-10-4-5-11-22(21)26-27)25(30)28-14-6-9-20(16-28)24(29)19-13-12-17-7-2-3-8-18(17)15-19/h2-3,7-8,12-13,15,20H,4-6,9-11,14,16H2,1H3
• InChIKey: ZTEZPDLDIJSAGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.313478
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9179285
• LogD (pH = 7.4): 3.9180026
• Log P: 3.9180036
• 摩尔折射率: 129.2643 cm^3
• 极化性: 45.696342 Å^3
• 极化表面积: 55.2 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: 3.87
• LOG S: -6.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3