N-{1-[({[1-(morpholin-4-yl)cyclopentyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}furan-2-carboxamide

• ChemBase编号: 599828
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccco1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C20H27N5O4/c26-18(21-15-20(5-1-2-6-20)24-7-10-28-11-8-24)14-25-13-16(12-22-25)23-19(27)17-4-3-9-29-17/h3-4,9,12-13H,1-2,5-8,10-11,14-15H2,(H,21,26)(H,23,27)
• InChIKey: USPFDCAHEOBESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[1-(morpholin-4-yl)cyclopentyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}furan-2-carboxamide
• IUPAC传统名: N-{1-[({[1-(morpholin-4-yl)cyclopentyl]methyl}carbamoyl)methyl]pyrazol-4-yl}furan-2-carboxamide
• 别名: N-{1-[2-({[1-(4-morpholinyl)cyclopentyl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.019403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1237606
• LogD (pH = 7.4): 0.33406052
• Log P: 0.5265687
• 摩尔折射率: 119.0857 cm^3
• 极化性: 40.756374 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.48
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7