[(2-chloro-3,4-dimethoxyphenyl)methyl][(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 669575
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c(c(c(cc1)OC)OC)Cl)C
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H22ClN3O2/c1-11-13(8-18-20(11)3)10-19(2)9-12-6-7-14(21-4)16(22-5)15(12)17/h6-8H,9-10H2,1-5H3
• InChIKey: ZWKBXWKCXPYRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-3,4-dimethoxyphenyl)methyl][(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(2-chloro-3,4-dimethoxyphenyl)methyl][(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: (2-chloro-3,4-dimethoxybenzyl)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.343415
• LogD (pH = 7.4): 2.4784725
• Log P: 2.5552392
• 摩尔折射率: 100.9976 cm^3
• 极化性: 34.235924 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.92
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6