1-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 373697
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cc(Cn3ncnc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N6O/c1-15-8-16(2)26(23-15)19-6-7-24(12-19)10-17-4-5-20(27-3)18(9-17)11-25-14-21-13-22-25/h4-5,8-9,13-14,19H,6-7,10-12H2,1-3H3
• InChIKey: IKFXVVPAVWPWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-2-methoxybenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9924041
• LogD (pH = 7.4): 0.7802539
• Log P: 1.7314992
• 摩尔折射率: 129.0542 cm^3
• 极化性: 39.974003 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.22
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6