N-{[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-hydroxyazepan-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 552976
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(CNC(=O)N2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC1)NCC1(O)CCCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H29N5O3/c25-17(16-12-15(21-22-16)14-4-5-14)23-10-3-6-19(27,7-11-23)13-20-18(26)24-8-1-2-9-24/h12,14,27H,1-11,13H2,(H,20,26)(H,21,22)
• InChIKey: LVYBEAPWFOFJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-hydroxyazepan-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-hydroxyazepan-4-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-({1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-hydroxy-4-azepanyl}methyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.687462
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.29286984
• LogD (pH = 7.4): -0.2949334
• Log P: -0.29275241
• 摩尔折射率: 102.1486 cm^3
• 极化性: 38.36734 Å^3
• 极化表面积: 101.56 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: 4
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.68
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 4