[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine

• ChemBase编号: 726385
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1nc2c(n1C(C)C)cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H29N5/c1-15(2)11-24(13-17-10-21-23(5)12-17)14-20-22-18-8-6-7-9-19(18)25(20)16(3)4/h6-10,12,15-16H,11,13-14H2,1-5H3
• InChIKey: NKWOMWHTUMYOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine
• IUPAC传统名: [(1-isopropyl-1,3-benzodiazol-2-yl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.819239
• LogD (pH = 7.4): 3.3889933
• Log P: 3.6677625
• 摩尔折射率: 114.1625 cm^3
• 极化性: 40.870598 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.74
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7