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

• ChemBase编号: 690120
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(c(nn1)C1CCN(CCN2C(=O)CCC2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCN1CCCC1=O)Cn1cccn1
• InChI: InChI=1S/C19H29N7O/c1-2-26-17(15-25-10-4-8-20-25)21-22-19(26)16-6-11-23(12-7-16)13-14-24-9-3-5-18(24)27/h4,8,10,16H,2-3,5-7,9,11-15H2,1H3
• InChIKey: ATSSFXNKPWBTLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7454696
• LogD (pH = 7.4): -0.97506875
• Log P: -0.21745984
• 摩尔折射率: 117.0699 cm^3
• 极化性: 39.505123 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.38
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7