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

• ChemBase编号: 691708
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1cc(F)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccc(c1)F)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H31FN4O/c1-2-28-21-10-9-19(25-12-11-17-7-6-8-18(24)15-17)16-20(21)22(26-28)23(29)27-13-4-3-5-14-27/h6-8,15,19,25H,2-5,9-14,16H2,1H3
• InChIKey: LXTRRMQUAGVYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(3-fluorophenyl)ethyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(3-fluorophenyl)ethyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(3-fluorophenyl)ethyl]-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4008993
• LogD (pH = 7.4): 1.2936331
• Log P: 3.603287
• 摩尔折射率: 125.5511 cm^3
• 极化性: 42.925156 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5