4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 773750
• 分子式: C23H33FN4
• 平均质量: 384.5333232
• 单一同位素质量: 384.2689253
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C23H33FN4/c1-17(2)22-16-27(15-20-13-25-26(3)23(20)19-7-8-19)11-4-12-28(22)14-18-5-9-21(24)10-6-18/h5-6,9-10,13,17,19,22H,4,7-8,11-12,14-16H2,1-3H3
• InChIKey: MPGAVGPKXRQLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38329756
• LogD (pH = 7.4): 1.9307241
• Log P: 4.044158
• 摩尔折射率: 125.0061 cm^3
• 极化性: 43.5919 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.04
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6