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

• ChemBase编号: 729640
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1[nH]c2c(c1CCC(=O)NCCc1cc3c(OCO3)cc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c23-19(8-6-16-14-3-1-2-4-15(14)21-22-16)20-10-9-13-5-7-17-18(11-13)25-12-24-17/h5,7,11H,1-4,6,8-10,12H2,(H,20,23)(H,21,22)
• InChIKey: PLWXZLWDLPGYCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5029175
• LogD (pH = 7.4): 2.5031095
• Log P: 2.5031118
• 摩尔折射率: 94.5973 cm^3
• 极化性: 36.101162 Å^3
• 极化表面积: 76.24 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: 2.89
• LOG S: -4.16
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6