[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)methylamine

• ChemBase编号: 851911
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1([nH]nc(c1)CN(Cc1scc(c1)CN(C)C)C)C1CC1
• Canonical SMILES: CN(Cc1scc(c1)CN(C)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H24N4S/c1-19(2)8-12-6-15(21-11-12)10-20(3)9-14-7-16(18-17-14)13-4-5-13/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,17,18)
• InChIKey: UDINHTSKWXWONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 摩尔折射率: 90.1542 cm^3
• 极化性: 34.19081 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.073357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4642514
• LogD (pH = 7.4): 1.463574
• Log P: 2.5023804

Provided by Chembridge

• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.5