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

• ChemBase编号: 863698
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(c(nn1)C1CN(C(=O)CCC2CCCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)CCC1CCCC1
• InChI: InChI=1S/C20H30N6O/c1-24-18(15-26-13-5-11-21-26)22-23-20(24)17-8-4-12-25(14-17)19(27)10-9-16-6-2-3-7-16/h5,11,13,16-17H,2-4,6-10,12,14-15H2,1H3
• InChIKey: IGISEMCCVKSYND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6378117
• LogD (pH = 7.4): 1.6380923
• Log P: 1.6380959
• 摩尔折射率: 117.0302 cm^3
• 极化性: 39.8895 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6