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

• ChemBase编号: 526879
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(CN(C(=O)CCn2nc(c(c2C)C)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-14(2)19-13-23(10-8-21(27)24(19)12-18-6-7-18)20(26)9-11-25-17(5)15(3)16(4)22-25/h14,18-19H,6-13H2,1-5H3
• InChIKey: LIRYXWHYDYEZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-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): 1.8666956
• LogD (pH = 7.4): 1.8693584
• Log P: 1.8693925
• 摩尔折射率: 117.9304 cm^3
• 极化性: 41.01362 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: 2.93
• LOG S: -4.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6