N-[(1R,3S)-3-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}cyclopentyl]-1H-indazole-3-carboxamide

• ChemBase编号: 453677
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N[C@H]1C[C@@H](C(=O)NCc2nc(on2)C2CC2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1n[nH]c2c1cccc2)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C20H22N6O3/c27-18(21-10-16-23-20(29-26-16)11-5-6-11)12-7-8-13(9-12)22-19(28)17-14-3-1-2-4-15(14)24-25-17/h1-4,11-13H,5-10H2,(H,21,27)(H,22,28)(H,24,25)/t12-,13+/m0/s1
• InChIKey: DUSVNQLYNCZTOF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}cyclopentyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}cyclopentyl]-1H-indazole-3-carboxamide
• 别名: N-[(1R*,3S*)-3-({[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)cyclopentyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.224185
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6984154
• LogD (pH = 7.4): 1.6922166
• Log P: 1.6984954
• 摩尔折射率: 105.6275 cm^3
• 极化性: 40.314297 Å^3
• 极化表面积: 125.8 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: 6
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.82
• 极化表面积: 125.8 Å^2
• 可自由旋转的化学键: 6