1-ethyl-3-(piperidine-1-carbonyl)-N-[3-(propan-2-yloxy)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 765825
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCOC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCCOC(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H36N4O2/c1-4-25-19-10-9-17(22-11-8-14-27-16(2)3)15-18(19)20(23-25)21(26)24-12-6-5-7-13-24/h16-17,22H,4-15H2,1-3H3
• InChIKey: AJZBQXZUNCIAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(piperidine-1-carbonyl)-N-[3-(propan-2-yloxy)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(3-isopropoxypropyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(3-isopropoxypropyl)-3-(1-piperidinylcarbonyl)-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): -0.96322435
• LogD (pH = 7.4): -0.024767345
• Log P: 2.2338178
• 摩尔折射率: 121.0434 cm^3
• 极化性: 41.81046 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6