(3R,5R)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 836009
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1n(c(c(c1C)CCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-4-25-15(3)18(14(2)23-25)7-8-22-19(26)16-11-17(13-21-12-16)20(27)24-9-5-6-10-24/h16-17,21H,4-13H2,1-3H3,(H,22,26)/t16-,17-/m1/s1
• InChIKey: BUJJGXOACQBIDS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.734756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0309126
• LogD (pH = 7.4): -1.5525056
• Log P: 0.0064658695
• 摩尔折射率: 117.6435 cm^3
• 极化性: 40.69948 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.55
• LOG S: -2.41
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6