methyl(1H-pyrazol-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 430169
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1c(sc2c1CCCC2)CN(Cc1n[nH]cc1)C
• Canonical SMILES: CN(Cc1nc2c(s1)CCCC2)Cc1n[nH]cc1
• InChI: InChI=1S/C13H18N4S/c1-17(8-10-6-7-14-16-10)9-13-15-11-4-2-3-5-12(11)18-13/h6-7H,2-5,8-9H2,1H3,(H,14,16)
• InChIKey: FWFXJFGCHLRINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1H-pyrazol-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: methyl(1H-pyrazol-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: N-methyl-1-(1H-pyrazol-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.190944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8085794
• LogD (pH = 7.4): 2.2069364
• Log P: 2.2153404
• 摩尔折射率: 73.9104 cm^3
• 极化性: 28.03076 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.63
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4