1-(4-fluoro-2-methylphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine

• ChemBase编号: 690019
• 分子式: C20H28FN5
• 平均质量: 357.4682232
• 单一同位素质量: 357.23287414
• SMILES: n12nc(cc1CNCCC2)CNC1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H28FN5/c1-15-11-16(21)3-4-20(15)25-9-5-17(6-10-25)23-13-18-12-19-14-22-7-2-8-26(19)24-18/h3-4,11-12,17,22-23H,2,5-10,13-14H2,1H3
• InChIKey: IWWAMRLLZOFXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-methylphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-(4-fluoro-2-methylphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine
• 别名: 1-(4-fluoro-2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5714664
• LogD (pH = 7.4): -0.23205717
• Log P: 1.981761
• 摩尔折射率: 114.9163 cm^3
• 极化性: 39.210407 Å^3
• 极化表面积: 45.12 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.15
• 极化表面积: 45.12 Å^2
• 可自由旋转的化学键: 4