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

• ChemBase编号: 751263
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCn1nccc1C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)CCn1nccc1C)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)17-13-20(10-11-22-15(3)6-8-19-22)9-7-18(23)21(17)12-16-4-5-16/h6,8,14,16-17H,4-5,7,9-13H2,1-3H3
• InChIKey: SKLMEQQYNOWHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(5-methylpyrazol-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-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): -0.8200646
• LogD (pH = 7.4): 0.9523902
• Log P: 1.8878399
• 摩尔折射率: 103.9172 cm^3
• 极化性: 35.876865 Å^3
• 极化表面积: 41.37 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: 2.61
• LOG S: -3.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6