N-[(3,4-difluorophenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 451924
• 分子式: C19H18F2N4
• 平均质量: 340.3698264
• 单一同位素质量: 340.14995304
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)F)F)CCC2)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1F)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C19H18F2N4/c20-15-8-7-13(10-16(15)21)11-23-17-4-3-5-18-14(17)12-24-25(18)19-6-1-2-9-22-19/h1-2,6-10,12,17,23H,3-5,11H2
• InChIKey: NHNPSMDNTVGZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(3,4-difluorobenzyl)-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0636396
• LogD (pH = 7.4): 2.7749245
• Log P: 3.7569618
• 摩尔折射率: 93.083 cm^3
• 极化性: 34.67774 Å^3
• 极化表面积: 42.74 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: 3.0
• LOG S: -4.58
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4