N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 552090
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(oc1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(o1)C)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H25ClN4O/c1-13-19(14(2)25(4)24-13)11-26(18-9-10-18)12-20-15(3)27-21(23-20)16-5-7-17(22)8-6-16/h5-8,18H,9-12H2,1-4H3
• InChIKey: XOHORXRODGNXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3483052
• LogD (pH = 7.4): 3.6072557
• Log P: 3.7152114
• 摩尔折射率: 130.3124 cm^3
• 极化性: 41.899822 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.7
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6