N,N-dimethyl-5-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 628209
• 分子式: C18H26N8S
• 平均质量: 386.51764
• 单一同位素质量: 386.20011387
• SMILES: c1(n(c(nn1)C1CCN(Cc2sc(nc2)N(C)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cnc(s1)N(C)C)Cn1cccn1
• InChI: InChI=1S/C18H26N8S/c1-23(2)18-19-11-15(27-18)12-25-9-5-14(6-10-25)17-22-21-16(24(17)3)13-26-8-4-7-20-26/h4,7-8,11,14H,5-6,9-10,12-13H2,1-3H3
• InChIKey: ICCSSXXFUDZCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2662088
• LogD (pH = 7.4): 0.50416553
• Log P: 1.2611896
• 摩尔折射率: 120.6427 cm^3
• 极化性: 40.172165 Å^3
• 极化表面积: 67.9 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: 0
• Log P: 0.08
• LOG S: -2.39
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6