6-(cyclopropylmethoxy)-4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 384471
• 分子式: C26H32FN5O4
• 平均质量: 497.5617832
• 单一同位素质量: 497.24383275
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)CCCN2C(=O)CCC2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(OCC2CC2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C26H32FN5O4/c27-20-8-6-19(7-9-20)22-13-23(29-28-22)26(35)32-15-21(36-17-18-4-5-18)14-31(25(34)16-32)12-2-11-30-10-1-3-24(30)33/h6-9,13,18,21H,1-5,10-12,14-17H2,(H,28,29)
• InChIKey: AUJZBEMRYCRVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.392206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94386506
• LogD (pH = 7.4): 0.93964785
• Log P: 0.94393927
• 摩尔折射率: 131.9132 cm^3
• 极化性: 51.01956 Å^3
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.4
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 9