N-[(1-methyl-1H-indol-2-yl)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 596936
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1n(c2c(c1)cccc2)C
• Canonical SMILES: Cn1nc(c(c1C)CN(C1CC1)Cc1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H26N4/c1-14-19(15(2)23(4)21-14)13-24(17-9-10-17)12-18-11-16-7-5-6-8-20(16)22(18)3/h5-8,11,17H,9-10,12-13H2,1-4H3
• InChIKey: ZSTJFZGXOUESRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7734512
• LogD (pH = 7.4): 2.5165546
• Log P: 3.105911
• 摩尔折射率: 110.9298 cm^3
• 极化性: 39.037346 Å^3
• 极化表面积: 25.99 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.2
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 5