2-(5-methyl-1H-pyrazol-1-yl)-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 656551
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)Cn2nccc2C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)Cn1nccc1C
• InChI: InChI=1S/C19H29N7O/c1-15-7-8-20-26(15)14-18(27)25-11-5-6-16(12-25)19-22-21-17(23(19)2)13-24-9-3-4-10-24/h7-8,16H,3-6,9-14H2,1-2H3
• InChIKey: XWIVBPVFMLASAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.696674
• LogD (pH = 7.4): -0.31866676
• Log P: -0.16715054
• 摩尔折射率: 117.3726 cm^3
• 极化性: 39.580173 Å^3
• 极化表面积: 72.08 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: 0.93
• LOG S: -2.7
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5