3-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 604142
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(nc(cc1C)C)C1CN(Cc2oc(Sc3n(cnn3)C)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H22N6OS/c1-12-8-13(2)23(20-12)14-6-7-22(9-14)10-15-4-5-16(24-15)25-17-19-18-11-21(17)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3
• InChIKey: RJADXUXSTOEGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• 别名: 3-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-furyl)thio]-4-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5613569
• LogD (pH = 7.4): 1.1357429
• Log P: 1.5906484
• 摩尔折射率: 111.7702 cm^3
• 极化性: 37.42383 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.7
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5