{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine

• ChemBase编号: 493550
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H20N6OS/c1-21(9-14-12-4-3-5-13(12)18-19-14)8-11-6-7-15(23-11)24-16-20-17-10-22(16)2/h6-7,10H,3-5,8-9H2,1-2H3,(H,18,19)
• InChIKey: KLUWRNJFBDXVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• 别名: N-methyl-1-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0008194
• LogD (pH = 7.4): 1.9211583
• Log P: 1.9638423
• 摩尔折射率: 97.1605 cm^3
• 极化性: 35.665165 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.82
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6