4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 468515
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: c1(n(c(nn1)C1CCN(Cc2sc(cc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N6S/c1-15-3-6-18(27-15)13-24-11-7-16(8-12-24)20-23-22-19(26(20)17-4-5-17)14-25-10-2-9-21-25/h2-3,6,9-10,16-17H,4-5,7-8,11-14H2,1H3
• InChIKey: CZLHCTSFIBYLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4579874
• LogD (pH = 7.4): 1.170813
• Log P: 2.70197
• 摩尔折射率: 120.9057 cm^3
• 极化性: 40.922626 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.58
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6