(1H-indazol-3-ylmethyl)(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 625292
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: n1c(c2c([nH]1)cccc2)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1cccc2)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C14H17N5/c1-10-7-11(16-15-10)8-19(2)9-14-12-5-3-4-6-13(12)17-18-14/h3-7H,8-9H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: ADSCBRTVUVIILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indazol-3-ylmethyl)(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: (1H-indazol-3-ylmethyl)(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: (1H-indazol-3-ylmethyl)methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.618235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94050425
• LogD (pH = 7.4): 1.6081082
• Log P: 1.6288667
• 摩尔折射率: 77.0211 cm^3
• 极化性: 29.874388 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.36
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4