N-(furan-2-ylmethyl)-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 754198
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1occc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H31N5O2/c1-3-8-26-19-7-6-16(22-15-17-5-4-13-28-17)14-18(19)20(23-26)21(27)25-11-9-24(2)10-12-25/h4-5,13,16,22H,3,6-12,14-15H2,1-2H3
• InChIKey: WPFKSWCPOQRADC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.51
• LOG S: -2.92
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 121.4027 cm^3
• 极化性: 41.740368 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0390465
• LogD (pH = 7.4): 0.80392194
• Log P: 1.7514462