(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 488454
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(CC1)CN)OC
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C17H24N4O/c1-22-17-4-3-14(11-20-8-5-15(10-18)12-20)9-16(17)13-21-7-2-6-19-21/h2-4,6-7,9,15H,5,8,10-13,18H2,1H3
• InChIKey: VCQIJCDYBLKYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.313909
• LogD (pH = 7.4): -2.1280668
• Log P: 1.1780711
• 摩尔折射率: 100.0799 cm^3
• 极化性: 34.382477 Å^3
• 极化表面积: 56.31 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: 1
• Log P: 1.04
• LOG S: -1.27
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 6