3-{1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 332349
• 分子式: C16H23ClN6O2
• 平均质量: 366.84582
• 单一同位素质量: 366.15710169
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCn2ncc(c2)Cl)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H23ClN6O2/c1-3-23-15(19-20(2)16(23)25)12-5-4-7-21(10-12)14(24)6-8-22-11-13(17)9-18-22/h9,11-12H,3-8,10H2,1-2H3
• InChIKey: KSMDBSRFKWPTRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.4576 cm^3
• 极化性: 35.908215 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0572069
• LogD (pH = 7.4): 1.0572214
• Log P: 1.0572217

Provided by Chembridge

• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.99