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

• ChemBase编号: 420547
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1[nH]nc(c1)c1ccncc1)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)19-13-25(10-7-20(27)26(19)12-15-3-4-15)21(28)18-11-17(23-24-18)16-5-8-22-9-6-16/h5-6,8-9,11,14-15,19H,3-4,7,10,12-13H2,1-2H3,(H,23,24)
• InChIKey: VIYMHAZUVUZJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.308289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.570386
• LogD (pH = 7.4): 1.5740411
• Log P: 1.5793548
• 摩尔折射率: 106.889 cm^3
• 极化性: 41.87758 Å^3
• 极化表面积: 82.19 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: 0.42
• LOG S: -2.34
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5