5-(cyclooctylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 639508
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCCCCCC1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCCCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C21H34N4O/c1-4-14-25-19-13-12-17(22-16-10-8-6-5-7-9-11-16)15-18(19)20(23-25)21(26)24(2)3/h4,16-17,22H,1,5-15H2,2-3H3
• InChIKey: QYYBSJNYIRGDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclooctylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclooctylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-(cyclooctylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43359852
• LogD (pH = 7.4): 1.01084
• Log P: 3.6599343
• 摩尔折射率: 118.4554 cm^3
• 极化性: 40.954308 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.57
• LOG S: -4.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5