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

• ChemBase编号: 788552
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccc(F)cc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)F)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H29FN4O/c1-2-27-20-11-10-18(24-15-16-6-8-17(23)9-7-16)14-19(20)21(25-27)22(28)26-12-4-3-5-13-26/h6-9,18,24H,2-5,10-15H2,1H3
• InChIKey: DOGQDEBSNKJKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-fluorophenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(4-fluorophenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(4-fluorobenzyl)-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): 0.18784712
• LogD (pH = 7.4): 1.4673059
• Log P: 3.3146257
• 摩尔折射率: 120.7961 cm^3
• 极化性: 41.159744 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4