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

• ChemBase编号: 843297
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C25H33N5O/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/h3-7,20-21,26H,1,8-17H2,2H3
• InChIKey: AGIANANKQSPURP-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4641491
• LogD (pH = 7.4): 0.4877244
• Log P: 2.9314358
• 摩尔折射率: 136.6367 cm^3
• 极化性: 47.51022 Å^3
• 极化表面积: 53.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.21
• 极化表面积: 53.4 Å^2