1-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)isoquinoline

• ChemBase编号: 575040
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCN(c2c3c(ccn2)cccc3)CC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCN(CC1)c1nccc2c1cccc2)C)C
• InChI: InChI=1S/C22H29N5/c1-16(2)27-18(4)21(17(3)24-27)15-25-11-13-26(14-12-25)22-20-8-6-5-7-19(20)9-10-23-22/h5-10,16H,11-15H2,1-4H3
• InChIKey: XWYUHYPXSWDLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)isoquinoline
• IUPAC传统名: 1-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}isoquinoline
• 别名: 1-{4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1972044
• LogD (pH = 7.4): 3.1677182
• Log P: 3.5513186
• 摩尔折射率: 123.5681 cm^3
• 极化性: 43.495117 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.35
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4