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

• ChemBase编号: 764092
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCCN1CCOCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCCN1CCOCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H39N5O2/c1-2-10-28-21-8-7-19(24-9-6-11-26-14-16-30-17-15-26)18-20(21)22(25-28)23(29)27-12-4-3-5-13-27/h19,24H,2-18H2,1H3
• InChIKey: RIDPANHOABFDCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9583706
• LogD (pH = 7.4): -0.56731534
• Log P: 1.8300768
• 摩尔折射率: 132.4501 cm^3
• 极化性: 46.292473 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.36
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6