N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine

• ChemBase编号: 377184
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C14H19N3S/c1-11-3-6-14(18-11)10-17(13-4-5-13)9-12-7-15-16(2)8-12/h3,6-8,13H,4-5,9-10H2,1-2H3
• InChIKey: LSBLBFODHCNKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(5-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): 0.59774226
• LogD (pH = 7.4): 2.364711
• Log P: 3.0912824
• 摩尔折射率: 87.2741 cm^3
• 极化性: 28.901325 Å^3
• 极化表面积: 21.06 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: 2.3
• LOG S: -2.06
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5