N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine

• ChemBase编号: 522643
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)Cc1c(ccs1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CC1)Cc1sccc1C)C
• InChI: InChI=1S/C17H23N3S/c1-4-8-20-11-15(14(3)18-20)10-19(16-5-6-16)12-17-13(2)7-9-21-17/h4,7,9,11,16H,1,5-6,8,10,12H2,2-3H3
• InChIKey: PPKKDXMTNVAWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-methyl-2-thienyl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2037439
• LogD (pH = 7.4): 2.9778154
• Log P: 3.821463
• 摩尔折射率: 101.0132 cm^3
• 极化性: 34.18449 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.41
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7