(1H-indol-5-ylmethyl)(methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 424843
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: n1(ncc(c1)CN(Cc1cc2c([nH]cc2)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cc[nH]2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H20N4/c1-23(13-16-7-8-20-18(11-16)9-10-21-20)14-17-12-22-24(15-17)19-5-3-2-4-6-19/h2-12,15,21H,13-14H2,1H3
• InChIKey: HAYGXXIKPLGIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-5-ylmethyl)(methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (1H-indol-5-ylmethyl)(methyl)[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: (1H-indol-5-ylmethyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4334637
• LogD (pH = 7.4): 3.1868901
• Log P: 3.8236961
• 摩尔折射率: 98.6615 cm^3
• 极化性: 39.38832 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.63
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5