(1H-1,3-benzodiazol-2-ylmethyl)[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine

• ChemBase编号: 594703
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c([nH]c2c1cccc2)CN(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)CCCc1c(C)[nH]nc1C
• InChI: InChI=1S/C17H23N5/c1-12-14(13(2)21-20-12)7-6-10-22(3)11-17-18-15-8-4-5-9-16(15)19-17/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: JJTREDKBGXULFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• 别名: (1H-benzimidazol-2-ylmethyl)[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine

理论计算性质

JChem

• Acid pKa: 11.480798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0338233
• LogD (pH = 7.4): 1.720504
• Log P: 2.3668857
• 摩尔折射率: 90.2354 cm^3
• 极化性: 35.257427 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.14
• LOG S: -3.04
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6