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

• ChemBase编号: 395900
• 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(CCC(=O)N2CCCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC1)CCN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H29N7O/c1-23-17(15-26-12-5-8-20-26)21-22-19(23)16-6-4-9-24(14-16)13-7-18(27)25-10-2-3-11-25/h5,8,12,16H,2-4,6-7,9-11,13-15H2,1H3
• InChIKey: IMJMQWVEBHRIGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1871545
• LogD (pH = 7.4): -1.4958224
• Log P: -0.12969913
• 摩尔折射率: 116.9223 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.45
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6