N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 376060
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1c(n[nH]c1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)c1n[nH]cc1CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H29N5/c1-14-6-7-18(10-15(14)2)22-19(11-23-24-22)12-27(20-8-9-20)13-21-16(3)25-26(5)17(21)4/h6-7,10-11,20H,8-9,12-13H2,1-5H3,(H,23,24)
• InChIKey: HLYPHCYWUJLIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.508027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7470392
• LogD (pH = 7.4): 3.5129478
• Log P: 4.2275743
• 摩尔折射率: 123.6031 cm^3
• 极化性: 43.342155 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.74
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6