5-(4-chlorophenoxy)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 546215
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)CN1Cc2n(cnc2)CC1
• Canonical SMILES: Clc1ccc(cc1)Oc1n(C)nc(c1CN1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C18H20ClN5O/c1-13-17(11-23-7-8-24-12-20-9-15(24)10-23)18(22(2)21-13)25-16-5-3-14(19)4-6-16/h3-6,9,12H,7-8,10-11H2,1-2H3
• InChIKey: OFJIMJDZNOOVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenoxy)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-(4-chlorophenoxy)-4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1,3-dimethylpyrazole
• 别名: 7-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5908514
• LogD (pH = 7.4): 2.1152353
• Log P: 2.245651
• 摩尔折射率: 108.7671 cm^3
• 极化性: 37.344357 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 2.13
• LOG S: -2.62
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 4