1-(cyclopropylmethyl)-4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 431388
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)21-14-27(11-3-10-26(21)13-16-4-5-16)22(28)20-12-19(24-25-20)17-6-8-18(23)9-7-17/h6-9,12,15-16,21H,3-5,10-11,13-14H2,1-2H3,(H,24,25)
• InChIKey: KYIBDHMBXYWTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.968388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31891835
• LogD (pH = 7.4): 1.703115
• Log P: 2.955415
• 摩尔折射率: 109.7472 cm^3
• 极化性: 42.738888 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5