N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 400308
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(C1CC1)Cc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-26-20-7-4-16(9-18(20)13-25-15-22-14-23-25)11-24(19-5-6-19)12-17-3-2-8-21-10-17/h2-4,7-10,14-15,19H,5-6,11-13H2,1H3
• InChIKey: PAWHEAVAAVECIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2936496
• LogD (pH = 7.4): 1.473264
• Log P: 2.1951501
• 摩尔折射率: 113.4209 cm^3
• 极化性: 38.819286 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -0.75
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8