2,2-dimethyl-3-{[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propan-1-ol

• ChemBase编号: 451442
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC(CO)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC(CO)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H36N4O2/c1-4-10-25-18-9-8-16(22-14-21(2,3)15-26)13-17(18)19(23-25)20(27)24-11-6-5-7-12-24/h16,22,26H,4-15H2,1-3H3
• InChIKey: PHQVQCVUUUOZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-{[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-{[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino}propan-1-ol
• 别名: 2,2-dimethyl-3-{[3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-propanol

理论计算性质

Provided by Chembridge

• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.35

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.088727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85834754
• LogD (pH = 7.4): 0.25258815
• Log P: 2.311506
• 摩尔折射率: 120.4081 cm^3
• 极化性: 41.73839 Å^3
• 极化表面积: 70.39 Å^2