N-(2,3-dihydro-1H-inden-2-yl)-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 774367
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C25H35N5O/c1-3-10-30-23-9-8-20(26-21-15-18-6-4-5-7-19(18)16-21)17-22(23)24(27-30)25(31)29-13-11-28(2)12-14-29/h4-7,20-21,26H,3,8-17H2,1-2H3
• InChIKey: SOQUYKMJVVEDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3168101
• LogD (pH = 7.4): 0.63378245
• Log P: 3.0795164
• 摩尔折射率: 136.7466 cm^3
• 极化性: 47.66988 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.43
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3