methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 783455
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: n1c(cc([nH]1)C)CN(Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1cc([nH]n1)C)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C16H24N4S/c1-13-9-14(18-17-13)10-19(2)11-15-5-6-16(21-15)12-20-7-3-4-8-20/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,17,18)
• InChIKey: UATJZVHSGNJPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.485284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5485576
• LogD (pH = 7.4): 0.93593603
• Log P: 2.616848
• 摩尔折射率: 90.2859 cm^3
• 极化性: 34.194675 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.17
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6