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

• ChemBase编号: 600605
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nn(cc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1ccn(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-23-11-8-16(22-23)19(27)26-12-6-15(7-13-26)18-21-20-17(24(18)2)14-25-9-4-3-5-10-25/h8,11,15H,3-7,9-10,12-14H2,1-2H3
• InChIKey: MFVPIAJZQVCVMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9242521
• LogD (pH = 7.4): 0.36858582
• Log P: 0.48739925
• 摩尔折射率: 117.7775 cm^3
• 极化性: 39.376526 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.66
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4