4-(cyclopropylmethyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 689072
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(ncc(c1)CN1CCC(=O)N(CC2CC2)CC1)c1ccccc1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-19-8-9-21(10-11-22(19)14-16-6-7-16)13-17-12-20-23(15-17)18-4-2-1-3-5-18/h1-5,12,15-16H,6-11,13-14H2
• InChIKey: QAWFSDKBPYWHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): -0.21997735
• LogD (pH = 7.4): 1.4864101
• Log P: 1.964919
• 摩尔折射率: 95.335 cm^3
• 极化性: 37.102074 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.01
• LOG S: -1.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5