4-fluoro-1-({5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine

• ChemBase编号: 742496
• 分子式: C23H31FN4
• 平均质量: 382.5174432
• 单一同位素质量: 382.25327523
• SMILES: c12n(nc(c1)CN1CCC(CC1)F)CCCN(C2)C/C(=C/c1ccccc1)/C
• Canonical SMILES: FC1CCN(CC1)Cc1nn2c(c1)CN(CCC2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C23H31FN4/c1-19(14-20-6-3-2-4-7-20)16-27-10-5-11-28-23(18-27)15-22(25-28)17-26-12-8-21(24)9-13-26/h2-4,6-7,14-15,21H,5,8-13,16-18H2,1H3/b19-14+
• InChIKey: OPWGYZSTJGUZDG-XMHGGMMESA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1-({5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine
• IUPAC传统名: 4-fluoro-1-({5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine
• 别名: 2-[(4-fluoro-1-piperidinyl)methyl]-5-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59067976
• LogD (pH = 7.4): 2.4116735
• Log P: 2.9607086
• 摩尔折射率: 125.5439 cm^3
• 极化性: 43.536312 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.26
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5