5-[cyclopropyl({5-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl})methyl]-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 386771
• 分子式: C23H25N7
• 平均质量: 399.4915
• 单一同位素质量: 399.21714384
• SMILES: c1(c2n(cnc2c2ccccc2)C(c2ncnn2C)C2CC2)c(n(nc1)CC=C)C
• Canonical SMILES: C=CCn1ncc(c1C)c1c(ncn1C(c1ncnn1C)C1CC1)c1ccccc1
• InChI: InChI=1S/C23H25N7/c1-4-12-30-16(2)19(13-26-30)22-20(17-8-6-5-7-9-17)25-15-29(22)21(18-10-11-18)23-24-14-27-28(23)3/h4-9,13-15,18,21H,1,10-12H2,2-3H3
• InChIKey: XCKCBDRZDHMXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[cyclopropyl({5-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl})methyl]-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[cyclopropyl({5-[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazol-1-yl})methyl]-1-methyl-1,2,4-triazole
• 别名: 5-[[5-(1-allyl-5-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl](cyclopropyl)methyl]-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4494066
• LogD (pH = 7.4): 3.5671575
• Log P: 3.5689387
• 摩尔折射率: 140.6076 cm^3
• 极化性: 46.77376 Å^3
• 极化表面积: 66.35 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: 0
• Log P: 4.19
• LOG S: -5.69
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 7