1-[(1R)-1-(3-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 409190
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n([C@@H](c3cc(OC)ccc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1cccc(c1)[C@H](n1ccnc1c1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C18H21N5O/c1-13(14-4-3-5-16(10-14)24-2)22-8-7-20-18(22)17-11-15-12-19-6-9-23(15)21-17/h3-5,7-8,10-11,13,19H,6,9,12H2,1-2H3/t13-/m1/s1
• InChIKey: FZQWPIHDZNAAES-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-1-(3-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(1R)-1-(3-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(1S)-1-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16345105
• LogD (pH = 7.4): 1.6390946
• Log P: 2.2071345
• 摩尔折射率: 114.1936 cm^3
• 极化性: 36.180832 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.92
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4