N3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 818669
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C(=O)N)CCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C16H27N5O2/c1-4-21-12(3)14(11(2)19-21)7-8-18-15(22)13-6-5-9-20(10-13)16(17)23/h13H,4-10H2,1-3H3,(H2,17,23)(H,18,22)
• InChIKey: KVRQLWQVSZWWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.3379345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14433207
• LogD (pH = 7.4): -0.14202583
• Log P: -0.14199635
• 摩尔折射率: 100.6436 cm^3
• 极化性: 33.694424 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.28
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5