{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 438713
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN(Cc1ccncc1)CC1CCCO1)C
• InChI: InChI=1S/C22H25ClN4O/c1-26-14-19(22(25-26)18-4-2-5-20(23)12-18)15-27(16-21-6-3-11-28-21)13-17-7-9-24-10-8-17/h2,4-5,7-10,12,14,21H,3,6,11,13,15-16H2,1H3
• InChIKey: DJCPLWQAFWWIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4715058
• LogD (pH = 7.4): 3.232383
• Log P: 3.9050126
• 摩尔折射率: 123.7835 cm^3
• 极化性: 44.78668 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.1
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7