N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 337676
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1([nH]nc2c1CCCC2)C(=O)Nc1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1[nH]nc2c1CCCC2)NCCN1CCOCC1
• InChI: InChI=1S/C21H27N5O3/c27-20(22-9-10-26-11-13-29-14-12-26)16-6-2-3-7-17(16)23-21(28)19-15-5-1-4-8-18(15)24-25-19/h2-3,6-7H,1,4-5,8-14H2,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: ICVCMJHAQMWPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.128584
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5435611
• LogD (pH = 7.4): 2.1233177
• Log P: 2.1399462
• 摩尔折射率: 113.2835 cm^3
• 极化性: 41.632717 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 2.59
• LOG S: -4.31
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6