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

• ChemBase编号: 592514
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(Cn1nc(cc1C)C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H25N5O/c1-12-8-14(3)23(20-12)11-13(2)19-10-15-6-7-16-17(9-15)22(5)18(24)21(16)4/h6-9,13,19H,10-11H2,1-5H3
• InChIKey: NSYDDHUCDBIYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}methyl)-1,3-dimethyl-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): -1.2424284
• LogD (pH = 7.4): 0.26870242
• Log P: 1.7708445
• 摩尔折射率: 106.627 cm^3
• 极化性: 36.17467 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.31
• 极化表面积: 56.78 Å^2
• 可自由旋转的化学键: 5