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

• ChemBase编号: 780578
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(F)ccc1)C(=O)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25FN4O/c1-24-18-8-7-16(22-13-14-5-4-6-15(21)11-14)12-17(18)19(23-24)20(26)25-9-2-3-10-25/h4-6,11,16,22H,2-3,7-10,12-13H2,1H3
• InChIKey: XGFJZHGVMNPKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3-fluorobenzyl)-1-methyl-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): -0.5963284
• LogD (pH = 7.4): 0.7317842
• Log P: 2.5132492
• 摩尔折射率: 111.4465 cm^3
• 极化性: 37.48527 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4