1-(3-chloro-5-methylpyridin-2-yl)-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 615309
• 分子式: C19H28ClN5
• 平均质量: 361.91212
• 单一同位素质量: 361.2033236
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCN(c2ncc(cc2Cl)C)CC1
• Canonical SMILES: Cc1cnc(c(c1)Cl)N1CCN(CC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H28ClN5/c1-13(2)25-16(5)17(15(4)22-25)12-23-6-8-24(9-7-23)19-18(20)10-14(3)11-21-19/h10-11,13H,6-9,12H2,1-5H3
• InChIKey: LUUPQTBMPYUFHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4274962
• LogD (pH = 7.4): 3.5974076
• Log P: 3.6793082
• 摩尔折射率: 116.9639 cm^3
• 极化性: 39.590004 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: 3.79
• LOG S: -4.07
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4