N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 765958
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C20H25N5O/c1-23-11-9-21-20(23)15-24(18-5-6-18)13-16-4-7-19(26-2)17(12-16)14-25-10-3-8-22-25/h3-4,7-12,18H,5-6,13-15H2,1-2H3
• InChIKey: OHDWNHBMOIWFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0498574
• LogD (pH = 7.4): 2.1776602
• Log P: 2.2777147
• 摩尔折射率: 113.5822 cm^3
• 极化性: 39.17686 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.28
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8