N-(quinolin-4-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 715601
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: Cc1nn(c(c1CN(C1CC1)Cc1ccnc2c1cccc2)C)C
• InChI: InChI=1S/C20H24N4/c1-14-19(15(2)23(3)22-14)13-24(17-8-9-17)12-16-10-11-21-20-7-5-4-6-18(16)20/h4-7,10-11,17H,8-9,12-13H2,1-3H3
• InChIKey: ZBATYIFBMJISDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(quinolin-4-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-(quinolin-4-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-(quinolin-4-ylmethyl)-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): 0.2736772
• LogD (pH = 7.4): 2.045074
• Log P: 3.0211265
• 摩尔折射率: 108.9904 cm^3
• 极化性: 38.69164 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.7
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5