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

• ChemBase编号: 636424
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(F)ccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)F)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27FN4O/c1-2-26-19-9-8-17(23-14-15-6-5-7-16(22)12-15)13-18(19)20(24-26)21(27)25-10-3-4-11-25/h5-7,12,17,23H,2-4,8-11,13-14H2,1H3
• InChIKey: WIYILKKRNPZVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3-fluorophenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(3-fluorophenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(3-fluorobenzyl)-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): -0.23909089
• LogD (pH = 7.4): 1.0901425
• Log P: 2.870057
• 摩尔折射率: 116.1951 cm^3
• 极化性: 39.322033 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: 1.98
• LOG S: -5.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4