4-(cyclopropylmethyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 765282
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C21H28N4O3/c1-13(2)18-12-24(9-8-20(26)25(18)11-15-5-6-15)21(27)17-10-16(22-23-17)19-7-4-14(3)28-19/h4,7,10,13,15,18H,5-6,8-9,11-12H2,1-3H3,(H,22,23)
• InChIKey: GIWUMYSSPZLTKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.665103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0565436
• LogD (pH = 7.4): 2.0344422
• Log P: 2.0568352
• 摩尔折射率: 106.5865 cm^3
• 极化性: 41.424503 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.35
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5