1-methyl-3-(piperidine-1-carbonyl)-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 602927
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCC1)C)N1CCCCC1
• InChI: InChI=1S/C18H28N4O/c1-20-16-8-7-14(21-9-5-6-10-21)13-15(16)17(19-20)18(23)22-11-3-2-4-12-22/h14H,2-13H2,1H3
• InChIKey: VDWGTLLGNWYAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(piperidine-1-carbonyl)-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-(piperidine-1-carbonyl)-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-(1-piperidinylcarbonyl)-5-(1-pyrrolidinyl)-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): -1.2030647
• LogD (pH = 7.4): 0.47487867
• Log P: 1.8794881
• 摩尔折射率: 104.0542 cm^3
• 极化性: 34.864357 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2