{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 833592
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: n1(ncc(c1)CN(Cc1cscc1)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C18H22N4S/c1-15(2)22-13-18(9-20-22)12-21(11-17-5-7-23-14-17)10-16-4-3-6-19-8-16/h3-9,13-15H,10-12H2,1-2H3
• InChIKey: RQXJWOPQSGPGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6224318
• LogD (pH = 7.4): 2.9834526
• Log P: 3.1276014
• 摩尔折射率: 106.8456 cm^3
• 极化性: 36.561375 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.51
• LOG S: -1.42
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7