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

• ChemBase编号: 327177
• 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)NCCc1cc(F)ccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccc(c1)F)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29FN4O/c1-2-27-20-9-8-18(24-11-10-16-6-5-7-17(23)14-16)15-19(20)21(25-27)22(28)26-12-3-4-13-26/h5-7,14,18,24H,2-4,8-13,15H2,1H3
• InChIKey: NEWKNCMITHBGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(3-fluorophenyl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(3-fluorophenyl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(3-fluorophenyl)ethyl]-3-(1-pyrrolidinylcarbonyl)-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): -0.04366938
• LogD (pH = 7.4): 0.84906447
• Log P: 3.1587183
• 摩尔折射率: 120.9501 cm^3
• 极化性: 41.086964 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: 1.9
• LOG S: -5.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5