4-(1-ethyl-1H-pyrazole-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 634389
• 分子式: C22H29FN4O3
• 平均质量: 416.4890632
• 单一同位素质量: 416.22236903
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(F)ccc2)CC(C)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC(OCc2cccc(c2)F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C22H29FN4O3/c1-4-27-11-18(9-24-27)22(29)26-13-20(12-25(10-16(2)3)21(28)14-26)30-15-17-6-5-7-19(23)8-17/h5-9,11,16,20H,4,10,12-15H2,1-3H3
• InChIKey: MCTPGPBMWZEZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-pyrazole-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-ethylpyrazole-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-6-[(3-fluorobenzyl)oxy]-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433336
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.127031
• LogD (pH = 7.4): 2.1270437
• Log P: 2.127044
• 摩尔折射率: 123.5999 cm^3
• 极化性: 42.468987 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -3.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5