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

• ChemBase编号: 649812
• 分子式: C26H29N5
• 平均质量: 411.54196
• 单一同位素质量: 411.24229595
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1c(n[nH]c1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1CN(C1CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)C)C
• InChI: InChI=1S/C26H29N5/c1-18-25(19(2)30(3)29-18)17-31(24-13-14-24)16-23-15-27-28-26(23)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-12,15,24H,13-14,16-17H2,1-3H3,(H,27,28)
• InChIKey: LWRDBUKQXYVBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[3-(4-biphenylyl)-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: 14.473236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3675568
• LogD (pH = 7.4): 4.133448
• Log P: 4.8479567
• 摩尔折射率: 138.6569 cm^3
• 极化性: 50.86028 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: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.7
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7