[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 598915
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1([nH]nc(c1)CN(Cc1cc(Cn2nccc2)ccc1)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H23N5/c1-23(14-18-11-19(22-21-18)17-6-7-17)12-15-4-2-5-16(10-15)13-24-9-3-8-20-24/h2-5,8-11,17H,6-7,12-14H2,1H3,(H,21,22)
• InChIKey: IDBXFRRWGLOIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-[3-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.073361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2017115
• LogD (pH = 7.4): 2.6263943
• Log P: 2.8004353
• 摩尔折射率: 108.2376 cm^3
• 极化性: 36.66026 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.56
• LOG S: -2.72
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7