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

• ChemBase编号: 497117
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c2c(cncc2)ccc1)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccc2c1ccnc2)C)C(=O)O
• InChI: InChI=1S/C22H24N4O2/c1-3-11-26-20-8-7-17(12-19(20)21(24-26)22(27)28)25(2)14-16-6-4-5-15-13-23-10-9-18(15)16/h3-6,9-10,13,17H,1,7-8,11-12,14H2,2H3,(H,27,28)
• InChIKey: LTHZLWCAPCXOIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.81
• LOG S: -4.34
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 120.8242 cm^3
• 极化性: 42.653862 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.981417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40020472
• LogD (pH = 7.4): 0.4776959
• Log P: 0.476584