5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 458361
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCC(CC1)C)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H32N4O/c1-3-10-25-19-7-6-17(23-13-8-16(2)9-14-23)15-18(19)20(22-25)21(26)24-11-4-5-12-24/h3,16-17H,1,4-15H2,2H3
• InChIKey: JJFUGHRDOOHTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-5-(4-methyl-1-piperidinyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21963528
• LogD (pH = 7.4): 1.4379338
• Log P: 2.897757
• 摩尔折射率: 117.7655 cm^3
• 极化性: 40.22453 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4