1-ethyl-3-(piperidine-1-carbonyl)-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 763177
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCc1ccncc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCCc1ccncc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H33N5O/c1-2-28-21-9-8-19(25-12-6-7-18-10-13-24-14-11-18)17-20(21)22(26-28)23(29)27-15-4-3-5-16-27/h10-11,13-14,19,25H,2-9,12,15-17H2,1H3
• InChIKey: OFJZVYJPFUHGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(piperidine-1-carbonyl)-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(piperidine-1-carbonyl)-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(1-piperidinylcarbonyl)-N-[3-(4-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8593768
• LogD (pH = 7.4): 0.2508783
• Log P: 2.6874812
• 摩尔折射率: 127.7788 cm^3
• 极化性: 44.207954 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6