4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-5-one

• ChemBase编号: 708245
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)(CC1)Cn1nccc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)17-13-22(11-6-18(25)24(17)12-16-4-5-16)19(26)20(7-8-20)14-23-10-3-9-21-23/h3,9-10,15-17H,4-8,11-14H2,1-2H3
• InChIKey: ZHYFFSITZVFART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6601802
• LogD (pH = 7.4): 1.6603125
• Log P: 1.6603142
• 摩尔折射率: 110.4213 cm^3
• 极化性: 38.685116 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6