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

• ChemBase编号: 675473
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n(c(nn1)C1CN(C(=O)N2CCCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H25N7O/c1-21-15(13-24-11-5-7-18-24)19-20-16(21)14-6-4-10-23(12-14)17(25)22-8-2-3-9-22/h5,7,11,14H,2-4,6,8-10,12-13H2,1H3
• InChIKey: VMAMAWGFOIVACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• 别名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14468774
• LogD (pH = 7.4): -0.14440733
• Log P: -0.14440376
• 摩尔折射率: 107.264 cm^3
• 极化性: 35.53014 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.29
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3