methyl({[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 506931
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2sc(cc2)CN2CCCC2)C)ccc1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H24N6S/c1-24(12-15-5-4-6-16(11-15)19-20-22-23-21-19)13-17-7-8-18(26-17)14-25-9-2-3-10-25/h4-8,11H,2-3,9-10,12-14H2,1H3,(H,20,21,22,23)
• InChIKey: DIQXSLLDYGJCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-[5-(pyrrolidin-1-ylmethyl)-2-thienyl]-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.243572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0452244
• LogD (pH = 7.4): 0.73544633
• Log P: 1.1228229
• 摩尔折射率: 119.3332 cm^3
• 极化性: 40.958324 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.37
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7