(butan-2-yl)({[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 673013
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(s1)c1ccn[nH]1)Cc1ccncc1)C
• InChI: InChI=1S/C18H22N4S/c1-3-14(2)22(12-15-6-9-19-10-7-15)13-16-4-5-18(23-16)17-8-11-20-21-17/h4-11,14H,3,12-13H2,1-2H3,(H,20,21)
• InChIKey: YMZJFARGYILQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}(pyridin-4-ylmethyl)sec-butylamine
• 别名: N-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• Acid pKa: 10.1353445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2606884
• LogD (pH = 7.4): 1.8199091
• Log P: 3.202605
• 摩尔折射率: 96.1229 cm^3
• 极化性: 38.033512 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -2.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7