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

• ChemBase编号: 558725
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H21N3O3/c22-18(8-6-15-13-3-1-2-4-14(13)20-21-15)19-10-12-5-7-16-17(9-12)24-11-23-16/h5,7,9H,1-4,6,8,10-11H2,(H,19,22)(H,20,21)
• InChIKey: ONVGQPDFYRJDPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.213565
• LogD (pH = 7.4): 2.2144394
• Log P: 2.2144506
• 摩尔折射率: 89.8423 cm^3
• 极化性: 34.26157 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.95
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5