1-benzyl-6-(cyclopropylmethoxy)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 328333
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(=O)N(CC(C1)OCC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CC(OCC2CC2)CN(C(=O)C1)Cc1ccccc1)CCn1nc(cc1C)C
• InChI: InChI=1S/C24H32N4O3/c1-18-12-19(2)28(25-18)11-10-23(29)27-15-22(31-17-21-8-9-21)14-26(24(30)16-27)13-20-6-4-3-5-7-20/h3-7,12,21-22H,8-11,13-17H2,1-2H3
• InChIKey: FWHRTPAAQGFEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-(cyclopropylmethoxy)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-6-(cyclopropylmethoxy)-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 1-benzyl-6-(cyclopropylmethoxy)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401325
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.549122
• LogD (pH = 7.4): 1.5521145
• Log P: 1.5521528
• 摩尔折射率: 130.1017 cm^3
• 极化性: 45.85207 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8