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

• ChemBase编号: 503561
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-4-6-20-19(13-24-25-20)22(28)27-12-5-11-26(21(15-27)16(2)3)14-17-7-9-18(23)10-8-17/h7-10,13,16,21H,4-6,11-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: NSEZHXGGHTUMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-(3-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(3-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 11.464875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4630408
• LogD (pH = 7.4): 3.2272327
• Log P: 3.9302216
• 摩尔折射率: 111.5955 cm^3
• 极化性: 42.03639 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.67
• LOG S: -5.15
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6