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

• ChemBase编号: 337970
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(c(nn1)C1CN(C2CCN(C(=O)C)CC2)CCC1)C)Cn1nccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H29N7O/c1-15(27)24-11-6-17(7-12-24)25-9-3-5-16(13-25)19-22-21-18(23(19)2)14-26-10-4-8-20-26/h4,8,10,16-17H,3,5-7,9,11-14H2,1-2H3
• InChIKey: ADWFACHOMXRZDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.785212
• LogD (pH = 7.4): -2.1477618
• Log P: -0.63720167
• 摩尔折射率: 116.704 cm^3
• 极化性: 39.50502 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: 0.38
• LOG S: -2.23
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4