5-[(2,3-dihydro-1H-inden-2-yl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 549282
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C22H28N4O/c1-4-11-26-20-10-9-17(14-19(20)21(24-26)22(27)25(2)3)23-18-12-15-7-5-6-8-16(15)13-18/h4-8,17-18,23H,1,9-14H2,2-3H3
• InChIKey: FFPPVXIBKQFQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dihydro-1H-inden-2-yl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-ylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-(2,3-dihydro-1H-inden-2-ylamino)-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): -0.1237937
• LogD (pH = 7.4): 0.7131534
• Log P: 3.0843163
• 摩尔折射率: 120.5866 cm^3
• 极化性: 41.186142 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: 1.25
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5