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

• ChemBase编号: 504178
• 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)Cn2ncc(c2)C)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)Cn1ncc(c1)C
• InChI: InChI=1S/C19H29N7O/c1-15-11-20-26(12-15)14-18(27)25-9-5-16(6-10-25)19-22-21-17(23(19)2)13-24-7-3-4-8-24/h11-12,16H,3-10,13-14H2,1-2H3
• InChIKey: YNOLIUCKWRXRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-[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): -1.5396643
• LogD (pH = 7.4): -0.16106813
• Log P: -0.009197937
• 摩尔折射率: 117.4181 cm^3
• 极化性: 39.58153 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: 0.88
• LOG S: -2.66
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5