1-cyclopentyl-5-oxo-N-[3-(trimethyl-1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 747301
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1n(c(c(c1C)C)C)CCCNC(=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-13-14(2)21-23(15(13)3)10-6-9-20-19(25)16-11-18(24)22(12-16)17-7-4-5-8-17/h16-17H,4-12H2,1-3H3,(H,20,25)
• InChIKey: RXCUCOUWVBNQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[3-(trimethyl-1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[3-(trimethylpyrazol-1-yl)propyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.730311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92532647
• LogD (pH = 7.4): 0.92801327
• Log P: 0.9280476
• 摩尔折射率: 109.0128 cm^3
• 极化性: 37.337463 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6