1,3-dimethyl-5-({[4-(1H-pyrazol-1-yl)butan-2-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 858068
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(CCn1nccc1)C)C
• Canonical SMILES: CC(CCn1cccn1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H23N5O/c1-13(7-10-22-9-4-8-19-22)18-12-14-5-6-15-16(11-14)21(3)17(23)20(15)2/h4-6,8-9,11,13,18H,7,10,12H2,1-3H3
• InChIKey: KXTFUGDCHBYZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-({[4-(1H-pyrazol-1-yl)butan-2-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-({[4-(pyrazol-1-yl)butan-2-yl]amino}methyl)-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-({[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6883954
• LogD (pH = 7.4): -0.68403965
• Log P: 1.4998727
• 摩尔折射率: 101.7512 cm^3
• 极化性: 34.492546 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.74
• LOG S: -2.97
• 极化表面积: 56.78 Å^2
• 可自由旋转的化学键: 6