[(3-chloro-4-methoxyphenyl)methyl][(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine

• ChemBase编号: 632235
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1([nH]nc(c1)CN(Cc1cc(c(cc1)OC)Cl)C)C1CC1
• Canonical SMILES: COc1ccc(cc1Cl)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H20ClN3O/c1-20(9-11-3-6-16(21-2)14(17)7-11)10-13-8-15(19-18-13)12-4-5-12/h3,6-8,12H,4-5,9-10H2,1-2H3,(H,18,19)
• InChIKey: PCGSVRRVUFZGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-methoxyphenyl)methyl][(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• IUPAC传统名: [(3-chloro-4-methoxyphenyl)methyl][(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• 别名: (3-chloro-4-methoxybenzyl)[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 14.073361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7948028
• LogD (pH = 7.4): 3.0011156
• Log P: 3.0944757
• 摩尔折射率: 85.9896 cm^3
• 极化性: 32.893093 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.38
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6