N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 356478
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H24N4O3/c1-11-7-8-17(26-11)14-9-23(10-16(14)20-12(2)24)19(25)18-13-5-3-4-6-15(13)21-22-18/h7-8,14,16H,3-6,9-10H2,1-2H3,(H,20,24)(H,21,22)/t14-,16-/m1/s1
• InChIKey: CCNZMUHYYSWSAG-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.917179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1257883
• LogD (pH = 7.4): 1.1257921
• Log P: 1.1257923
• 摩尔折射率: 97.5643 cm^3
• 极化性: 36.268726 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.41
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3