N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-cyclopentyl-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 608811
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)C1)C1CCCC1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)C1CCCC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H30N4O2/c1-23(13-18-16-9-3-2-4-10-17(16)21-22-18)20(26)14-11-19(25)24(12-14)15-7-5-6-8-15/h14-15H,2-13H2,1H3,(H,21,22)
• InChIKey: LHQDSPUDSYLRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-cyclopentyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-cyclopentyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7887635
• LogD (pH = 7.4): 1.7888743
• Log P: 1.7888757
• 摩尔折射率: 101.1618 cm^3
• 极化性: 38.527782 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4