N-cyclopentyl-3-{[(1H-indazol-7-yl)carbamoyl]methyl}morpholine-4-carboxamide

• ChemBase编号: 841812
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N1C(CC(=O)Nc2c3[nH]ncc3ccc2)COCC1)NC1CCCC1
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)CC1COCCN1C(=O)NC1CCCC1
• InChI: InChI=1S/C19H25N5O3/c25-17(22-16-7-3-4-13-11-20-23-18(13)16)10-15-12-27-9-8-24(15)19(26)21-14-5-1-2-6-14/h3-4,7,11,14-15H,1-2,5-6,8-10,12H2,(H,20,23)(H,21,26)(H,22,25)
• InChIKey: NHYGGBYOXNIGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[(1H-indazol-7-yl)carbamoyl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-3-{[(1H-indazol-7-yl)carbamoyl]methyl}morpholine-4-carboxamide
• 别名: N-cyclopentyl-3-[2-(1H-indazol-7-ylamino)-2-oxoethyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.569527
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9754901
• LogD (pH = 7.4): 0.9752357
• Log P: 0.97552264
• 摩尔折射率: 102.067 cm^3
• 极化性: 39.526127 Å^3
• 极化表面积: 99.35 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: 1.41
• LOG S: -3.11
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4