5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 347433
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc2c(OCCCO2)cc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCCCO2)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-2-8-24-17-6-5-15(12-16(17)20(23-24)21(25)26)22-13-14-4-7-18-19(11-14)28-10-3-9-27-18/h2,4,7,11,15,22H,1,3,5-6,8-10,12-13H2,(H,25,26)
• InChIKey: FTLIXIQUQVSZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0468757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15593874
• LogD (pH = 7.4): 0.15474083
• Log P: 0.15673777
• 摩尔折射率: 117.059 cm^3
• 极化性: 40.363884 Å^3
• 极化表面积: 85.61 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: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.11
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6