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

• ChemBase编号: 777585
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1Cc2c(C1)cccc2)C)N1CCCC1
• InChI: InChI=1S/C22H28N4O/c1-25-20-9-8-17(23-18-12-15-6-2-3-7-16(15)13-18)14-19(20)21(24-25)22(27)26-10-4-5-11-26/h2-3,6-7,17-18,23H,4-5,8-14H2,1H3
• InChIKey: CXYPKXLAHVKHKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4495435
• LogD (pH = 7.4): 0.38427624
• Log P: 2.758864
• 摩尔折射率: 118.9649 cm^3
• 极化性: 40.616405 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3