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

• ChemBase编号: 342434
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1nc2c(n1CCCNC(=O)CCc1n[nH]c3c1CCCC3)cccc2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c26-19(11-10-16-14-6-1-2-7-15(14)21-22-16)20-12-5-13-25-18-9-4-3-8-17(18)23-24-25/h3-4,8-9H,1-2,5-7,10-13H2,(H,20,26)(H,21,22)
• InChIKey: JIINEXMMHMJGKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2431755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1799388
• LogD (pH = 7.4): 2.1801345
• Log P: 2.1801372
• 摩尔折射率: 111.6333 cm^3
• 极化性: 38.906116 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7