N-[2-(morpholin-4-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 351798
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1[nH]c2c(c1CCC(=O)NCCN1CCOCC1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCN1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c21-16(17-7-8-20-9-11-22-12-10-20)6-5-15-13-3-1-2-4-14(13)18-19-15/h1-12H2,(H,17,21)(H,18,19)
• InChIKey: ZUBPIFZJXXAOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-(2-morpholin-4-ylethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.27649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12839511
• LogD (pH = 7.4): 0.6391048
• Log P: 0.6668881
• 摩尔折射率: 86.5564 cm^3
• 极化性: 32.900753 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.76
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6